ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate

C17H24FNO2 — CID 65084951

IUPACethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)CC1
InChIInChI=1S/C17H24FNO2/c1-3-21-16(20)17(10-5-6-13(2)9-11-17)19-15-8-4-7-14(18)12-15/h4,7-8,12-13,19H,3,5-6,9-11H2,1-2H3
InChIKeyRMJFBBRUIJLODG-UHFFFAOYSA-N
MW293.38 g/mol
LogP4.14
Rot. Bonds4

About ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate

ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate (PubChem CID 65084951) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
PubChem CID65084951
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Nameethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
SMILESCCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)CC1
InChIInChI=1S/C17H24FNO2/c1-3-21-16(20)17(10-5-6-13(2)9-11-17)19-15-8-4-7-14(18)12-15/h4,7-8,12-13,19H,3,5-6,9-11H2,1-2H3
InChIKeyRMJFBBRUIJLODG-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
ethyl 1-(3-fluoroanilino)-2,4-dimethylcyclohexane-1-carboxylate
CID 64755369
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
ethyl 1-(3-chloroanilino)-3-methylcyclopentane-1-carboxylate
CID 64516653
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
ethyl 1-anilino-4-ethylcycloheptane-1-carboxylate
CID 65085501
1-(aminomethyl)-N-(3-fluorophenyl)-4-methylcycloheptan-1-amine
CID 65383824
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
ethyl 1-(3-bromoanilino)-3,4-dimethylcyclohexane-1-carboxylate
CID 64747242
methyl 1-(3-fluoroanilino)-2,3-dimethylcyclohexane-1-carboxylate
CID 64755367

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The IUPAC name of ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate (CID 65084951) is ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate.
What is the SMILES notation for ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The canonical SMILES for ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate is CCOC(=O)C1(Nc2cccc(F)c2)CCCC(C)CC1.
What is the InChIKey of ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The InChIKey is RMJFBBRUIJLODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-3-21-16(20)17(10-5-6-13(2)9-11-17)19-15-8-4-7-14(18)12-15/h4,7-8,12-13,19H,3,5-6,9-11H2,1-2H3.
What are the key properties of ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate has a molecular weight of 293.38 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 65084951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).