5-(3,4-difluorophenyl)-6-methylheptanoic acid

C14H18F2O2 — CID 112512690

IUPAC5-(3,4-difluorophenyl)-6-methylheptanoic acid
SMILESCC(C)C(CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O2/c1-9(2)11(4-3-5-14(17)18)10-6-7-12(15)13(16)8-10/h6-9,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyNHKVFKDVUWJHPL-UHFFFAOYSA-N
MW256.29 g/mol
LogP3.96
Rot. Bonds6

About 5-(3,4-difluorophenyl)-6-methylheptanoic acid

5-(3,4-difluorophenyl)-6-methylheptanoic acid (PubChem CID 112512690) has the molecular formula C14H18F2O2 and a molecular weight of 256.29 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-6-methylheptanoic acid.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-6-methylheptanoic acid
PubChem CID112512690
Molecular FormulaC14H18F2O2
Molecular Weight256.29 g/mol
Exact Mass256.13
IUPAC Name5-(3,4-difluorophenyl)-6-methylheptanoic acid
SMILESCC(C)C(CCCC(=O)O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H18F2O2/c1-9(2)11(4-3-5-14(17)18)10-6-7-12(15)13(16)8-10/h6-9,11H,3-5H2,1-2H3,(H,17,18)
InChIKeyNHKVFKDVUWJHPL-UHFFFAOYSA-N
XLogP3.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.29
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(3,4-difluorophenyl)-5-(dimethylamino)pentanoic acid
CID 116907920
5-[1-(3,4-difluorophenyl)ethylamino]-5-oxopentanoic acid
CID 60662108
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
(3S)-3-(4-fluoro-3-methylphenyl)-4-methylpentanoic acid
CID 42073479
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
5-amino-5-(3-bromo-4-fluorophenyl)pentanoic acid
CID 79736889
5-amino-5-(4-propan-2-ylphenyl)pentanoic acid
CID 54908179
4-(2-fluoro-5-propan-2-ylphenoxy)butanoic acid
CID 59134643
5-(2-fluoro-5-propan-2-ylphenoxy)pentanoic acid
CID 59134726
4-[(3,4-difluorobenzoyl)-propan-2-ylamino]butanoic acid
CID 60826122
4-(3,4-difluorophenyl)sulfanylpentanoic acid
CID 62215056
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-6-methylheptanoic acid?
The IUPAC name of 5-(3,4-difluorophenyl)-6-methylheptanoic acid (CID 112512690) is 5-(3,4-difluorophenyl)-6-methylheptanoic acid.
What is the SMILES notation for 5-(3,4-difluorophenyl)-6-methylheptanoic acid?
The canonical SMILES for 5-(3,4-difluorophenyl)-6-methylheptanoic acid is CC(C)C(CCCC(=O)O)c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-6-methylheptanoic acid?
The InChIKey is NHKVFKDVUWJHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O2/c1-9(2)11(4-3-5-14(17)18)10-6-7-12(15)13(16)8-10/h6-9,11H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(3,4-difluorophenyl)-6-methylheptanoic acid?
5-(3,4-difluorophenyl)-6-methylheptanoic acid has a molecular weight of 256.29 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-6-methylheptanoic acid is sourced from PubChem (CID 112512690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).