methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate

C16H22FNO2 — CID 65085053

IUPACmethyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CCCC(C)CC1
InChIInChI=1S/C16H22FNO2/c1-12-6-5-10-16(11-9-12,15(19)20-2)18-14-8-4-3-7-13(14)17/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3
InChIKeyKAVOQBJQSANYET-UHFFFAOYSA-N
MW279.35 g/mol
LogP3.75
Rot. Bonds3

About methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate

methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate (PubChem CID 65085053) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
PubChem CID65085053
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Namemethyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccccc2F)CCCC(C)CC1
InChIInChI=1S/C16H22FNO2/c1-12-6-5-10-16(11-9-12,15(19)20-2)18-14-8-4-3-7-13(14)17/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3
InChIKeyKAVOQBJQSANYET-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-fluoroanilino)-2-methylcyclohexane-1-carboxylate
CID 54890793
methyl 1-(4-fluoroanilino)-4-methylcyclohexane-1-carboxylate
CID 54889652
methyl 1-(4-chloroanilino)-4-methylcyclohexane-1-carboxylate
CID 54890558
1-(2-fluoroanilino)cyclooctane-1-carboxylic acid
CID 60993611
methyl 1-(2-methoxyanilino)cyclohexane-1-carboxylate
CID 54890268
1-(2-fluoroanilino)cyclohexane-1-carboxylate
CID 7158135
4-ethyl-1-(2-fluoroanilino)cyclohexane-1-carboxylic acid
CID 60993612
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
methyl 1-(2-methoxyanilino)cyclopropane-1-carboxylate
CID 103439505
4-methyl-1-(2-methylanilino)cyclohexane-1-carboxylic acid
CID 60992313
N-[1-(aminomethyl)-3-methylcyclohexyl]-2-fluoroaniline
CID 65376483
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 65084798

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The IUPAC name of methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate (CID 65085053) is methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate is COC(=O)C1(Nc2ccccc2F)CCCC(C)CC1.
What is the InChIKey of methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
The InChIKey is KAVOQBJQSANYET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-12-6-5-10-16(11-9-12,15(19)20-2)18-14-8-4-3-7-13(14)17/h3-4,7-8,12,18H,5-6,9-11H2,1-2H3.
What are the key properties of methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate?
methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate has a molecular weight of 279.35 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-fluoroanilino)-4-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 65085053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).