methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate

C17H24FNO2 — CID 65084484

IUPACmethyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
SMILESCCC1CCCC(Nc2cc(C(=O)OC)ccc2F)CC1
InChIInChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-7-12)19-16-11-13(17(20)21-2)8-10-15(16)18/h8,10-12,14,19H,3-7,9H2,1-2H3
InChIKeyATMKZFOUZSVRAK-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.38
Rot. Bonds4

About methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate

methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate (PubChem CID 65084484) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
PubChem CID65084484
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Namemethyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate
SMILESCCC1CCCC(Nc2cc(C(=O)OC)ccc2F)CC1
InChIInChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-7-12)19-16-11-13(17(20)21-2)8-10-15(16)18/h8,10-12,14,19H,3-7,9H2,1-2H3
InChIKeyATMKZFOUZSVRAK-UHFFFAOYSA-N
XLogP4.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-amino-4-[(4-ethylcyclohexyl)amino]benzoate
CID 61468296
methyl 4-(cyclopropylamino)-3-fluorobenzoate
CID 139271670
methyl 3-[[2-(cyclopentylamino)acetyl]amino]-4-fluorobenzoate
CID 60848172
N-(4-chloro-2-fluorophenyl)-4-ethylcycloheptan-1-amine
CID 65084049
5-[(4-ethylcycloheptyl)amino]-2-fluorobenzamide
CID 65084046
4-fluoro-3-[(4-propan-2-ylcycloheptyl)amino]benzoic acid
CID 65086823
methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
4-ethyl-N-(2-fluoro-4-nitrophenyl)cycloheptan-1-amine
CID 65083703
methyl 2-[(3-ethylcyclohexyl)amino]pyridine-4-carboxylate
CID 114075042
4-ethyl-N-(4-fluoro-2-iodophenyl)cycloheptan-1-amine
CID 79768490
methyl 4-fluoro-3-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655832

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate (CID 65084484) is methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate is CCC1CCCC(Nc2cc(C(=O)OC)ccc2F)CC1.
What is the InChIKey of methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate?
The InChIKey is ATMKZFOUZSVRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-3-12-5-4-6-14(9-7-12)19-16-11-13(17(20)21-2)8-10-15(16)18/h8,10-12,14,19H,3-7,9H2,1-2H3.
What are the key properties of methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate?
methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate has a molecular weight of 293.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethylcycloheptyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 65084484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).