1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol

C58H121F7O6 — CID 158827151

IUPAC1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol
SMILESCC(C)C(CO)CCCCF.CCCCC(C(C)C)C(O)C(F)F.CCCCC(C(C)C)C(O)CF.CCCCC(C(C)C)[C@@H](O)C(F)(F)F.CCCCC(CCO)C(C)C.CCCCC(CO)C(C)C
InChIInChI=1S/C10H19F3O.C10H20F2O.C10H21FO.C10H22O.C9H19FO.C9H20O/c1-4-5-6-8(7(2)3)9(14)10(11,12)13;1-4-5-6-8(7(2)3)9(13)10(11)12;1-4-5-6-9(8(2)3)10(12)7-11;1-4-5-6-10(7-8-11)9(2)3;1-8(2)9(7-11)5-3-4-6-10;1-4-5-6-9(7-10)8(2)3/h7-9,14H,4-6H2,1-3H3;7-10,13H,4-6H2,1-3H3;8-10,12H,4-7H2,1-3H3;9-11H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3/t8?,9-;;;;;/m1...../s1
InChIKeyIWPCRFGLIHLXKY-XSDYDIKOSA-N
MW1047.59 g/mol
LogP16.89
Rot. Bonds34

About 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol

1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol (PubChem CID 158827151) has the molecular formula C58H121F7O6 and a molecular weight of 1047.59 g/mol. Its IUPAC name is 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol
PubChem CID158827151
Molecular FormulaC58H121F7O6
Molecular Weight1047.59 g/mol
Exact Mass1046.91
IUPAC Name1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol
SMILESCC(C)C(CO)CCCCF.CCCCC(C(C)C)C(O)C(F)F.CCCCC(C(C)C)C(O)CF.CCCCC(C(C)C)[C@@H](O)C(F)(F)F.CCCCC(CCO)C(C)C.CCCCC(CO)C(C)C
InChIInChI=1S/C10H19F3O.C10H20F2O.C10H21FO.C10H22O.C9H19FO.C9H20O/c1-4-5-6-8(7(2)3)9(14)10(11,12)13;1-4-5-6-8(7(2)3)9(13)10(11)12;1-4-5-6-9(8(2)3)10(12)7-11;1-4-5-6-10(7-8-11)9(2)3;1-8(2)9(7-11)5-3-4-6-10;1-4-5-6-9(7-10)8(2)3/h7-9,14H,4-6H2,1-3H3;7-10,13H,4-6H2,1-3H3;8-10,12H,4-7H2,1-3H3;9-11H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3/t8?,9-;;;;;/m1...../s1
InChIKeyIWPCRFGLIHLXKY-XSDYDIKOSA-N
XLogP16.89
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds34
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.59
LogP ≤ 516.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-1,1-difluoro-3-propan-2-ylheptan-2-ol
CID 122598663
2-decyl-4,4,4-trifluorobutane-1,3-diol
CID 75153361
(2S)-2-propan-2-ylheptan-1-ol
CID 122598639
(2R,3R)-1,1-difluoro-3-(1-iodoethyl)heptan-2-ol
CID 155198944
3-butylnonane-1,4-diol
CID 87416344
2,3,4-tributylpentane-1,5-diol
CID 174428369
2-heptacosan-14-ylbutane-1,4-diol
CID 89333214
4-ethyloctane-1,3-diol
CID 57022453
3-amino-1,1,1-trifluoroheptan-2-ol
CID 22121539
2-butylhexane-1,3-diol
CID 18522832
4-ethylnonadecane-1,3-diol
CID 57082750
(2S,3R)-2-propan-2-yloctadecane-1,3-diol
CID 58641115

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol?
The IUPAC name of 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol (CID 158827151) is 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol?
The canonical SMILES for 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol is CC(C)C(CO)CCCCF.CCCCC(C(C)C)C(O)C(F)F.CCCCC(C(C)C)C(O)CF.CCCCC(C(C)C)[C@@H](O)C(F)(F)F.CCCCC(CCO)C(C)C.CCCCC(CO)C(C)C.
What is the InChIKey of 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol?
The InChIKey is IWPCRFGLIHLXKY-XSDYDIKOSA-N. The full InChI is InChI=1S/C10H19F3O.C10H20F2O.C10H21FO.C10H22O.C9H19FO.C9H20O/c1-4-5-6-8(7(2)3)9(14)10(11,12)13;1-4-5-6-8(7(2)3)9(13)10(11)12;1-4-5-6-9(8(2)3)10(12)7-11;1-4-5-6-10(7-8-11)9(2)3;1-8(2)9(7-11)5-3-4-6-10;1-4-5-6-9(7-10)8(2)3/h7-9,14H,4-6H2,1-3H3;7-10,13H,4-6H2,1-3H3;8-10,12H,4-7H2,1-3H3;9-11H,4-8H2,1-3H3;8-9,11H,3-7H2,1-2H3;8-10H,4-7H2,1-3H3/t8?,9-;;;;;/m1...../s1.
What are the key properties of 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol?
1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol has a molecular weight of 1047.59 g/mol, XLogP of 16.89, 34 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-propan-2-ylheptan-2-ol;1-fluoro-3-propan-2-ylheptan-2-ol;6-fluoro-2-propan-2-ylhexan-1-ol;3-propan-2-ylheptan-1-ol;2-propan-2-ylhexan-1-ol;(2R)-1,1,1-trifluoro-3-propan-2-ylheptan-2-ol is sourced from PubChem (CID 158827151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).