(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol

C14H28ClF2NO — CID 87509935

IUPAC(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol
SMILESCCCCCCN(CCCCC)C[C@@H](O)C(F)(F)Cl
InChIInChI=1S/C14H28ClF2NO/c1-3-5-7-9-11-18(10-8-6-4-2)12-13(19)14(15,16)17/h13,19H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyXHWOBFXSSWUNGH-CYBMUJFWSA-N
MW299.83 g/mol
LogP4.25
Rot. Bonds12

About (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol

(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol (PubChem CID 87509935) has the molecular formula C14H28ClF2NO and a molecular weight of 299.83 g/mol. Its IUPAC name is (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol
PubChem CID87509935
Molecular FormulaC14H28ClF2NO
Molecular Weight299.83 g/mol
Exact Mass299.18
IUPAC Name(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol
SMILESCCCCCCN(CCCCC)C[C@@H](O)C(F)(F)Cl
InChIInChI=1S/C14H28ClF2NO/c1-3-5-7-9-11-18(10-8-6-4-2)12-13(19)14(15,16)17/h13,19H,3-12H2,1-2H3/t13-/m1/s1
InChIKeyXHWOBFXSSWUNGH-CYBMUJFWSA-N
XLogP4.25
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1,1,1-trifluoro-3-[hexyl(pentyl)amino]propan-2-ol
CID 87509068
(2R)-3,3,4,4,4-pentafluoro-1-[hexyl(pentyl)amino]butan-2-ol
CID 87509318
3-(dibutylamino)-1,1,1-trifluoropropan-2-ol
CID 63901016
2-(dioctylamino)ethane-1,1-diol
CID 87744502
1-[5-[2-hydroxypropyl(nonyl)amino]pentyl-nonylamino]propan-2-ol
CID 175685143
1-(dipentylamino)butan-2-ol
CID 21496903
chloromethane;N,N-dioctyloctan-1-amine
CID 87084732
1-[2-hydroxyethyl(octyl)amino]butan-2-ol
CID 23423733
1-[2-hydroxybutyl(pentyl)amino]butan-2-ol
CID 23423727
2-[chloromethyl(octadecyl)amino]ethane-1,1-diol
CID 174867707
N-hexyl-N-(2-methylpropyl)hexan-1-amine
CID 54055603
N-heptyl-N-(2-methylpropyl)octan-1-amine
CID 6425714

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol (CID 87509935) is (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol is CCCCCCN(CCCCC)C[C@@H](O)C(F)(F)Cl.
What is the InChIKey of (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol?
The InChIKey is XHWOBFXSSWUNGH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H28ClF2NO/c1-3-5-7-9-11-18(10-8-6-4-2)12-13(19)14(15,16)17/h13,19H,3-12H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol?
(2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol has a molecular weight of 299.83 g/mol, XLogP of 4.25, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-chloro-1,1-difluoro-3-[hexyl(pentyl)amino]propan-2-ol is sourced from PubChem (CID 87509935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).