1,1-difluoro-3-(3-methylbutylamino)propan-2-ol

C8H17F2NO — CID 103578687

IUPAC1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
SMILESCC(C)CCNCC(O)C(F)F
InChIInChI=1S/C8H17F2NO/c1-6(2)3-4-11-5-7(12)8(9)10/h6-8,11-12H,3-5H2,1-2H3
InChIKeyQXSCMEHLUPXHHU-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.25
Rot. Bonds6

About 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol

1,1-difluoro-3-(3-methylbutylamino)propan-2-ol (PubChem CID 103578687) has the molecular formula C8H17F2NO and a molecular weight of 181.23 g/mol. Its IUPAC name is 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
PubChem CID103578687
Molecular FormulaC8H17F2NO
Molecular Weight181.23 g/mol
Exact Mass181.13
IUPAC Name1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
SMILESCC(C)CCNCC(O)C(F)F
InChIInChI=1S/C8H17F2NO/c1-6(2)3-4-11-5-7(12)8(9)10/h6-8,11-12H,3-5H2,1-2H3
InChIKeyQXSCMEHLUPXHHU-UHFFFAOYSA-N
XLogP1.25
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
CID 146519465
1-(3-methylbutylamino)-3-(2-methylpropoxy)propan-2-ol
CID 60633825
2-(6-methylheptylamino)ethane-1,1-diol
CID 175199502
1-(4-fluorophenyl)-2-(3-methylbutylamino)ethanol
CID 60714901
1,1-difluoro-3-[[4-(2-methylpropyl)phenyl]methylamino]propan-2-ol
CID 103748523
4-methyl-N-(2-methylpropyl)pentan-1-amine
CID 54104955
1,1-difluoro-3-(pentan-2-ylamino)propan-2-ol
CID 103787947
(2R)-1,1-difluoro-4-methylpentan-2-ol
CID 171795425
N-(2-cyclopropylpropyl)-3-methylbutan-1-amine
CID 115592627
N-(2,3-dibromopropyl)-3-methylbutan-1-amine
CID 3089109
1-[[(2R)-2-hydroxypropyl]amino]pentan-3-ol
CID 106932604
4-methyl-2-[(3-methylbutylamino)methyl]pentanoic acid
CID 122127985

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol?
The IUPAC name of 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol (CID 103578687) is 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol is CC(C)CCNCC(O)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol?
The InChIKey is QXSCMEHLUPXHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2NO/c1-6(2)3-4-11-5-7(12)8(9)10/h6-8,11-12H,3-5H2,1-2H3.
What are the key properties of 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol?
1,1-difluoro-3-(3-methylbutylamino)propan-2-ol has a molecular weight of 181.23 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(3-methylbutylamino)propan-2-ol is sourced from PubChem (CID 103578687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).