methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate

C16H22FNO2 — CID 64744221

IUPACmethyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H22FNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3
InChIKeyXYIUOESZEXDKQP-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.85
Rot. Bonds3

About methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate

methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate (PubChem CID 64744221) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
PubChem CID64744221
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namemethyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
SMILESCOC(=O)c1cc(F)ccc1NC1CCC(C)C(C)C1
InChIInChI=1S/C16H22FNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3
InChIKeyXYIUOESZEXDKQP-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
CID 64733383
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
CID 64734532
methyl 5-fluoro-2-[(2,4,4-trimethylcyclopentyl)amino]benzoate
CID 106662137
1-N-(3,4-dimethylcyclohexyl)-4-fluorobenzene-1,2-diamine
CID 64740874
methyl 2-[(2-chloro-5,6-dihydro-4H-cyclopenta[b]thiophen-4-yl)amino]-5-fluorobenzoate
CID 81234261
cis-(1R,3S)-3-(2-carbamoyl-4-fluoroanilino)cyclopentane-1-carboxylic acid
CID 106322091
methyl 4-fluoro-2-[(4-propan-2-ylcyclohexyl)amino]benzoate
CID 63446386
methyl 2-[[2-(cyclopentylamino)acetyl]amino]-5-fluorobenzoate
CID 60850707
methyl 2-[3-(cyclopropylamino)propanoylamino]-5-fluorobenzoate
CID 60867845
methyl 2-acetamido-5-fluorobenzoate
CID 60786102

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate?
The IUPAC name of methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate (CID 64744221) is methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate.
What is the SMILES notation for methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate?
The canonical SMILES for methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate is COC(=O)c1cc(F)ccc1NC1CCC(C)C(C)C1.
What is the InChIKey of methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate?
The InChIKey is XYIUOESZEXDKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-4-6-13(8-11(10)2)18-15-7-5-12(17)9-14(15)16(19)20-3/h5,7,9-11,13,18H,4,6,8H2,1-3H3.
What are the key properties of methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate?
methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate has a molecular weight of 279.35 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate is sourced from PubChem (CID 64744221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).