2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane

C24H46FNO3 — CID 145492320

IUPAC2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane
SMILESCC.CC.CCC(C)C.CO.Cc1cc(F)c(NC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H18FNO2.C5H12.2C2H6.CH4O/c1-9-7-11(14(17)18)13(12(15)8-9)16-10-5-3-2-4-6-10;1-4-5(2)3;3*1-2/h7-8,10,16H,2-6H2,1H3,(H,17,18);5H,4H2,1-3H3;2*1-2H3;2H,1H3
InChIKeyNBIJRAHSGFAASR-UHFFFAOYSA-N
MW415.63 g/mol
LogP7.29
Rot. Bonds4

About 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane

2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane (PubChem CID 145492320) has the molecular formula C24H46FNO3 and a molecular weight of 415.63 g/mol. Its IUPAC name is 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane.

Molecular Properties

Compound Name2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane
PubChem CID145492320
Molecular FormulaC24H46FNO3
Molecular Weight415.63 g/mol
Exact Mass415.35
IUPAC Name2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane
SMILESCC.CC.CCC(C)C.CO.Cc1cc(F)c(NC2CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C14H18FNO2.C5H12.2C2H6.CH4O/c1-9-7-11(14(17)18)13(12(15)8-9)16-10-5-3-2-4-6-10;1-4-5(2)3;3*1-2/h7-8,10,16H,2-6H2,1H3,(H,17,18);5H,4H2,1-3H3;2*1-2H3;2H,1H3
InChIKeyNBIJRAHSGFAASR-UHFFFAOYSA-N
XLogP7.29
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.63
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1-cyclohexylpropylamino)-3,5-difluorobenzoic acid
CID 63539369
5-(cycloheptylamino)-2,4-difluorobenzoic acid
CID 43737089
2-(cyclohexylamino)-4,5-difluorobenzoic acid
CID 82933532
4-chloro-3-(cyclohexylamino)-2,5-dimethylbenzoic acid
CID 89052632
5-(cyclopentylamino)-2,4-difluorobenzoic acid
CID 43737090
2-(cyclooctylamino)-3-methylbenzoic acid
CID 107111851
2-(cyclooctylamino)-4-methylbenzoic acid
CID 63512183
4-[[4-(cyclohexylamino)-2-(cyclopentylamino)-5-fluorobenzoyl]amino]-2-ethylbutanoic acid
CID 70940471
N-(2,4,6-trimethylphenyl)cycloheptanamine
CID 63448201
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(cyclohexylamino)benzoic acid
CID 99982225
2-(cyclopentylamino)-4-methylbenzoic acid
CID 62710261
7-(cyclohexylamino)-6-fluoro-5-methyl-4-oxo-1-pentan-3-ylquinoline-3-carboxylic acid
CID 118619688

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane?
The IUPAC name of 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane (CID 145492320) is 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane.
What is the SMILES notation for 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane?
The canonical SMILES for 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane is CC.CC.CCC(C)C.CO.Cc1cc(F)c(NC2CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane?
The InChIKey is NBIJRAHSGFAASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2.C5H12.2C2H6.CH4O/c1-9-7-11(14(17)18)13(12(15)8-9)16-10-5-3-2-4-6-10;1-4-5(2)3;3*1-2/h7-8,10,16H,2-6H2,1H3,(H,17,18);5H,4H2,1-3H3;2*1-2H3;2H,1H3.
What are the key properties of 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane?
2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane has a molecular weight of 415.63 g/mol, XLogP of 7.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-3-fluoro-5-methylbenzoic acid;ethane;methanol;2-methylbutane is sourced from PubChem (CID 145492320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).