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

C16H21ClF3N — CID 116698868

IUPACN-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21ClF3N/c1-15(2)6-3-4-13(5-7-15)21-14-9-11(16(18,19)20)8-12(17)10-14/h8-10,13,21H,3-7H2,1-2H3
InChIKeyJWTQORUWKPFZFP-UHFFFAOYSA-N
MW319.80 g/mol
LogP6.13
Rot. Bonds2

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

N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine (PubChem CID 116698868) has the molecular formula C16H21ClF3N and a molecular weight of 319.80 g/mol. Its IUPAC name is N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
PubChem CID116698868
Molecular FormulaC16H21ClF3N
Molecular Weight319.80 g/mol
Exact Mass319.13
IUPAC NameN-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCC1(C)CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H21ClF3N/c1-15(2)6-3-4-13(5-7-15)21-14-9-11(16(18,19)20)8-12(17)10-14/h8-10,13,21H,3-7H2,1-2H3
InChIKeyJWTQORUWKPFZFP-UHFFFAOYSA-N
XLogP6.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.80
LogP ≤ 56.13
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]-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine (CID 116698868) is N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine is CC1(C)CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
The InChIKey is JWTQORUWKPFZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClF3N/c1-15(2)6-3-4-13(5-7-15)21-14-9-11(16(18,19)20)8-12(17)10-14/h8-10,13,21H,3-7H2,1-2H3.
What are the key properties of N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine?
N-[3-chloro-5-(trifluoromethyl)phenyl]-4,4-dimethylcycloheptan-1-amine has a molecular weight of 319.80 g/mol, XLogP of 6.13, 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]-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 116698868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).