1,1-difluoro-3-(4-methylpentylamino)propan-2-ol

C9H19F2NO — CID 102672471

IUPAC1,1-difluoro-3-(4-methylpentylamino)propan-2-ol
SMILESCC(C)CCCNCC(O)C(F)F
InChIInChI=1S/C9H19F2NO/c1-7(2)4-3-5-12-6-8(13)9(10)11/h7-9,12-13H,3-6H2,1-2H3
InChIKeyWHQRJVLFXVJBNC-UHFFFAOYSA-N
MW195.25 g/mol
LogP1.64
Rot. Bonds7

About 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol

1,1-difluoro-3-(4-methylpentylamino)propan-2-ol (PubChem CID 102672471) has the molecular formula C9H19F2NO and a molecular weight of 195.25 g/mol. Its IUPAC name is 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol.

Molecular Properties

Compound Name1,1-difluoro-3-(4-methylpentylamino)propan-2-ol
PubChem CID102672471
Molecular FormulaC9H19F2NO
Molecular Weight195.25 g/mol
Exact Mass195.14
IUPAC Name1,1-difluoro-3-(4-methylpentylamino)propan-2-ol
SMILESCC(C)CCCNCC(O)C(F)F
InChIInChI=1S/C9H19F2NO/c1-7(2)4-3-5-12-6-8(13)9(10)11/h7-9,12-13H,3-6H2,1-2H3
InChIKeyWHQRJVLFXVJBNC-UHFFFAOYSA-N
XLogP1.64
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.25
LogP ≤ 51.64
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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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol?
The IUPAC name of 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol (CID 102672471) is 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol.
What is the SMILES notation for 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol?
The canonical SMILES for 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol is CC(C)CCCNCC(O)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol?
The InChIKey is WHQRJVLFXVJBNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NO/c1-7(2)4-3-5-12-6-8(13)9(10)11/h7-9,12-13H,3-6H2,1-2H3.
What are the key properties of 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol?
1,1-difluoro-3-(4-methylpentylamino)propan-2-ol has a molecular weight of 195.25 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(4-methylpentylamino)propan-2-ol is sourced from PubChem (CID 102672471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).