1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine

C15H20ClF3N2 — CID 116699208

IUPAC1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C15H20ClF3N2/c16-12-7-11(15(17,18)19)8-13(9-12)21-14(10-20)5-3-1-2-4-6-14/h7-9,21H,1-6,10,20H2
InChIKeyDTNQDGOWMJUZMD-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.82
Rot. Bonds3

About 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine

1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine (PubChem CID 116699208) has the molecular formula C15H20ClF3N2 and a molecular weight of 320.79 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine
PubChem CID116699208
Molecular FormulaC15H20ClF3N2
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC Name1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine
SMILESNCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCCCC1
InChIInChI=1S/C15H20ClF3N2/c16-12-7-11(15(17,18)19)8-13(9-12)21-14(10-20)5-3-1-2-4-6-14/h7-9,21H,1-6,10,20H2
InChIKeyDTNQDGOWMJUZMD-UHFFFAOYSA-N
XLogP4.82
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine (CID 116699208) is 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine is NCC1(Nc2cc(Cl)cc(C(F)(F)F)c2)CCCCCC1.
What is the InChIKey of 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine?
The InChIKey is DTNQDGOWMJUZMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2/c16-12-7-11(15(17,18)19)8-13(9-12)21-14(10-20)5-3-1-2-4-6-14/h7-9,21H,1-6,10,20H2.
What are the key properties of 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine?
1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine has a molecular weight of 320.79 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[3-chloro-5-(trifluoromethyl)phenyl]cycloheptan-1-amine is sourced from PubChem (CID 116699208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).