2-(difluoromethyl)heptanoic acid

C8H14F2O2 — CID 14489844

IUPAC2-(difluoromethyl)heptanoic acid
SMILESCCCCCC(C(=O)O)C(F)F
InChIInChI=1S/C8H14F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyFRQKRLMKCUFVGD-UHFFFAOYSA-N
MW180.19 g/mol
LogP2.53
Rot. Bonds6

About 2-(difluoromethyl)heptanoic acid

2-(difluoromethyl)heptanoic acid (PubChem CID 14489844) has the molecular formula C8H14F2O2 and a molecular weight of 180.19 g/mol. Its IUPAC name is 2-(difluoromethyl)heptanoic acid.

Molecular Properties

Compound Name2-(difluoromethyl)heptanoic acid
PubChem CID14489844
Molecular FormulaC8H14F2O2
Molecular Weight180.19 g/mol
Exact Mass180.10
IUPAC Name2-(difluoromethyl)heptanoic acid
SMILESCCCCCC(C(=O)O)C(F)F
InChIInChI=1S/C8H14F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12)
InChIKeyFRQKRLMKCUFVGD-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(difluoromethyl)heptanoic acid 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

2,3-di(icosyl)butanedioic acid
CID 140519407
2-hexadecyl-3-octadecylbutanedioic acid
CID 21183607
2-icosan-9-ylhexadecanoic acid
CID 87113563
2-octadecan-9-ylhexadecanoic acid
CID 87963385
2-decyl-3-hexyldodecanoic acid
CID 23064818
2-octadecan-7-ylhexadecanoic acid
CID 57023250
3-hexadecyl-2-tetradecylicosanoic acid
CID 87374965
(2R,3S)-2-dodecyl-3-hydroxyhexadecanoic acid
CID 129320456
2-methyl-3-octadecylbutanedioic acid
CID 21183584
3-hydroxy-2-octyldodecanoic acid
CID 86181750
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
2-dodecyl-3-(22-methyltricosyl)butanedioic acid
CID 139823859

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)heptanoic acid?
The IUPAC name of 2-(difluoromethyl)heptanoic acid (CID 14489844) is 2-(difluoromethyl)heptanoic acid.
What is the SMILES notation for 2-(difluoromethyl)heptanoic acid?
The canonical SMILES for 2-(difluoromethyl)heptanoic acid is CCCCCC(C(=O)O)C(F)F.
What is the InChIKey of 2-(difluoromethyl)heptanoic acid?
The InChIKey is FRQKRLMKCUFVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2O2/c1-2-3-4-5-6(7(9)10)8(11)12/h6-7H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-(difluoromethyl)heptanoic acid?
2-(difluoromethyl)heptanoic acid has a molecular weight of 180.19 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)heptanoic acid is sourced from PubChem (CID 14489844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).