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

C16H22FNO2 — CID 64734532

IUPACmethyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(C)C(C)C2)ccc1F
InChIInChI=1S/C16H22FNO2/c1-10-4-5-12(8-11(10)2)18-13-6-7-15(17)14(9-13)16(19)20-3/h6-7,9-12,18H,4-5,8H2,1-3H3
InChIKeyXKGSEVFIHUKGMH-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.85
Rot. Bonds3

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

methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate (PubChem CID 64734532) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
PubChem CID64734532
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namemethyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate
SMILESCOC(=O)c1cc(NC2CCC(C)C(C)C2)ccc1F
InChIInChI=1S/C16H22FNO2/c1-10-4-5-12(8-11(10)2)18-13-6-7-15(17)14(9-13)16(19)20-3/h6-7,9-12,18H,4-5,8H2,1-3H3
InChIKeyXKGSEVFIHUKGMH-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-fluoro-5-[(3-methylcyclohexyl)amino]benzoate
CID 43715386
methyl 2-fluoro-5-[(4-hydroxycyclohexyl)amino]benzoate
CID 106593918
methyl 5-[(3-cyclopropylcyclohexyl)amino]-2-fluorobenzoate
CID 64596414
methyl 5-[(4-aminocyclohexyl)amino]-2-fluorobenzoate
CID 79730467
methyl 2-fluoro-5-[(3-propan-2-ylcyclohexyl)amino]benzoate
CID 107448128
4-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoic acid
CID 115485504
methyl 5-[(1,1-dioxothian-4-yl)amino]-2-fluorobenzoate
CID 43715483
methyl 5-chloro-2-[(3,4-dimethylcyclohexyl)amino]benzoate
CID 64733383
methyl 2-[(3,4-dimethylcyclohexyl)amino]-5-fluorobenzoate
CID 64744221
4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81282708
2-bromo-4-[(3,4-dimethylcyclohexyl)amino]benzoic acid
CID 107282136
methyl 2-amino-5-(cyclopropylamino)benzoate
CID 61311715

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate?
The IUPAC name of methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate (CID 64734532) is methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate?
The canonical SMILES for methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate is COC(=O)c1cc(NC2CCC(C)C(C)C2)ccc1F.
What is the InChIKey of methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate?
The InChIKey is XKGSEVFIHUKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-4-5-12(8-11(10)2)18-13-6-7-15(17)14(9-13)16(19)20-3/h6-7,9-12,18H,4-5,8H2,1-3H3.
What are the key properties of methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate?
methyl 5-[(3,4-dimethylcyclohexyl)amino]-2-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 5-[(3,4-dimethylcyclohexyl)amino]-2-fluorobenzoate is sourced from PubChem (CID 64734532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).