4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid

C16H21F2NO2 — CID 63537188

IUPAC4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
SMILESCCC1CCC(CNc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO2/c1-2-10-3-5-11(6-4-10)9-19-15-13(17)7-12(16(20)21)8-14(15)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyGUUHIUBSLVAOFO-UHFFFAOYSA-N
MW297.34 g/mol
LogP4.29
Rot. Bonds5

About 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid

4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid (PubChem CID 63537188) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
PubChem CID63537188
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
SMILESCCC1CCC(CNc2c(F)cc(C(=O)O)cc2F)CC1
InChIInChI=1S/C16H21F2NO2/c1-2-10-3-5-11(6-4-10)9-19-15-13(17)7-12(16(20)21)8-14(15)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyGUUHIUBSLVAOFO-UHFFFAOYSA-N
XLogP4.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-difluoro-4-[(2-methylcyclopentyl)methylamino]benzoic acid
CID 107418977
3,5-difluoro-4-[(2-hydroxycyclohexyl)methylamino]benzoic acid
CID 64910671
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
3-(cyclopropylmethylsulfonyl)-5-fluoro-4-methylbenzoic acid
CID 43560570
N-[(4-ethylcyclohexyl)methyl]-3,4,5-trifluorobenzamide
CID 63482414
methyl 3-amino-4-(cyclopropylmethylamino)-5-fluorobenzoate
CID 166524679
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
4-[(2-ethylcyclohexyl)amino]-3,5-difluorobenzoic acid
CID 63538499
3,5-difluoro-4-(2-methylbutan-2-ylamino)benzoic acid
CID 63183538
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 63187608
3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
CID 102698532
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901

Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid?
The IUPAC name of 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid (CID 63537188) is 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid?
The canonical SMILES for 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid is CCC1CCC(CNc2c(F)cc(C(=O)O)cc2F)CC1.
What is the InChIKey of 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid?
The InChIKey is GUUHIUBSLVAOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-10-3-5-11(6-4-10)9-19-15-13(17)7-12(16(20)21)8-14(15)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21).
What are the key properties of 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid?
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid has a molecular weight of 297.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid is sourced from PubChem (CID 63537188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).