N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine

C15H19ClF3N — CID 116698915

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19ClF3N/c1-10-3-2-4-13(6-5-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3
InChIKeyAREWSCDQFNISLC-UHFFFAOYSA-N
MW305.77 g/mol
LogP5.74
Rot. Bonds2

About N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine

N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine (PubChem CID 116698915) has the molecular formula C15H19ClF3N and a molecular weight of 305.77 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
PubChem CID116698915
Molecular FormulaC15H19ClF3N
Molecular Weight305.77 g/mol
Exact Mass305.12
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine
SMILESCC1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C15H19ClF3N/c1-10-3-2-4-13(6-5-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3
InChIKeyAREWSCDQFNISLC-UHFFFAOYSA-N
XLogP5.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.77
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine (CID 116698915) is N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine is CC1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine?
The InChIKey is AREWSCDQFNISLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N/c1-10-3-2-4-13(6-5-10)20-14-8-11(15(17,18)19)7-12(16)9-14/h7-10,13,20H,2-6H2,1H3.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine?
N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine has a molecular weight of 305.77 g/mol, XLogP of 5.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-(trifluoromethyl)phenyl]-4-methylcycloheptan-1-amine is sourced from PubChem (CID 116698915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).