1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine

C15H21ClFN — CID 114012591

IUPAC1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H21ClFN/c1-11-3-2-7-15(18,8-6-11)10-12-4-5-13(16)14(17)9-12/h4-5,9,11H,2-3,6-8,10,18H2,1H3
InChIKeyZQKNEAVFBNNCAZ-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.32
Rot. Bonds2

About 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine

1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine (PubChem CID 114012591) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
PubChem CID114012591
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(N)(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C15H21ClFN/c1-11-3-2-7-15(18,8-6-11)10-12-4-5-13(16)14(17)9-12/h4-5,9,11H,2-3,6-8,10,18H2,1H3
InChIKeyZQKNEAVFBNNCAZ-UHFFFAOYSA-N
XLogP4.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-chloro-3-fluorophenyl)methyl]-4-ethylcyclohexan-1-amine
CID 107883803
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65079897
1-[(4-chloro-3-fluorophenyl)methyl]-3-ethylcyclohexan-1-amine
CID 114012587
1-[(4-chloro-3-fluorophenyl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 114012589
1-[(2-chloro-4-fluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080210
1-[(2,4-difluorophenyl)methyl]-4-methylcycloheptan-1-amine
CID 65080003
1-[(3,4-difluorophenyl)methyl]-4-propylcycloheptan-1-amine
CID 82919808
3-[(4-chloro-3-fluorophenyl)methyl]-3-fluorocyclohexan-1-amine
CID 114013147
1-[(4-chloro-2-fluorophenyl)methyl]-4-methylcyclohexan-1-amine
CID 114853407
1-[(4-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 60798898
2-[(4-chloro-3-fluorophenyl)methyl]-1,3-dihydroinden-2-amine
CID 107883808
1-[(2-chloro-5-fluorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 102617497

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine?
The IUPAC name of 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine (CID 114012591) is 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine.
What is the SMILES notation for 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine?
The canonical SMILES for 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine is CC1CCCC(N)(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine?
The InChIKey is ZQKNEAVFBNNCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-11-3-2-7-15(18,8-6-11)10-12-4-5-13(16)14(17)9-12/h4-5,9,11H,2-3,6-8,10,18H2,1H3.
What are the key properties of 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine?
1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine has a molecular weight of 269.79 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-fluorophenyl)methyl]-4-methylcycloheptan-1-amine is sourced from PubChem (CID 114012591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).