6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid

C15H18F2N2O2 — CID 81285260

IUPAC6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1c(F)cc(C#N)cc1F)CCC(=O)O
InChIInChI=1S/C15H18F2N2O2/c1-2-10(3-4-14(20)21)5-6-19-15-12(16)7-11(9-18)8-13(15)17/h7-8,10,19H,2-6H2,1H3,(H,20,21)
InChIKeyYHHNZRCDAWPFRZ-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.53
Rot. Bonds8

About 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid

6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid (PubChem CID 81285260) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid.

Molecular Properties

Compound Name6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
PubChem CID81285260
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid
SMILESCCC(CCNc1c(F)cc(C#N)cc1F)CCC(=O)O
InChIInChI=1S/C15H18F2N2O2/c1-2-10(3-4-14(20)21)5-6-19-15-12(16)7-11(9-18)8-13(15)17/h7-8,10,19H,2-6H2,1H3,(H,20,21)
InChIKeyYHHNZRCDAWPFRZ-UHFFFAOYSA-N
XLogP3.53
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(4-cyano-6-methyl-2-pyridinyl)amino]ethyl]heptanoic acid
CID 114765429
6-(3-bromo-4-cyanoanilino)-4-ethylhexanoic acid
CID 107275490
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
4-(2-aminoethylamino)-3,5-difluorobenzonitrile
CID 81294761
tert-butyl N-[2-(4-cyano-2,6-difluoroanilino)ethyl]carbamate
CID 115599033
(2S,3S)-2-(4-cyano-2,6-difluoroanilino)-3-methylpentanoic acid
CID 120964633
4-(3,3-dimethylbutylamino)-3,5-difluorobenzonitrile
CID 115599015
4-[[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-oxopropyl]amino]-3,5-difluorobenzonitrile
CID 94798386
4-(2-aminopropylamino)-3,5-difluorobenzonitrile
CID 81293263
4-[2-[di(propan-2-yl)amino]ethylamino]-3,5-difluorobenzonitrile
CID 52820169
4-[2-(5-bromo-2-cyanoanilino)ethyl]heptanoic acid
CID 114901041
6-[(3-chloro-4-fluorobenzoyl)amino]-4-ethylhexanoic acid
CID 82873187

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid?
The IUPAC name of 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid (CID 81285260) is 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid.
What is the SMILES notation for 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid?
The canonical SMILES for 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid is CCC(CCNc1c(F)cc(C#N)cc1F)CCC(=O)O.
What is the InChIKey of 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid?
The InChIKey is YHHNZRCDAWPFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c1-2-10(3-4-14(20)21)5-6-19-15-12(16)7-11(9-18)8-13(15)17/h7-8,10,19H,2-6H2,1H3,(H,20,21).
What are the key properties of 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid?
6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid has a molecular weight of 296.32 g/mol, XLogP of 3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-2,6-difluoroanilino)-4-ethylhexanoic acid is sourced from PubChem (CID 81285260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).