N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine

C15H20ClF3N2 — CID 65074435

IUPACN-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2c(Cl)cccc2C(F)(F)F)CC1
InChIInChI=1S/C15H20ClF3N2/c1-2-21-9-4-5-11(8-10-21)20-14-12(15(17,18)19)6-3-7-13(14)16/h3,6-7,11,20H,2,4-5,8-10H2,1H3
InChIKeyAGNKBVNOGMTCGT-UHFFFAOYSA-N
MW320.79 g/mol
LogP4.65
Rot. Bonds3

About N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine

N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine (PubChem CID 65074435) has the molecular formula C15H20ClF3N2 and a molecular weight of 320.79 g/mol. Its IUPAC name is N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine.

Molecular Properties

Compound NameN-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine
PubChem CID65074435
Molecular FormulaC15H20ClF3N2
Molecular Weight320.79 g/mol
Exact Mass320.13
IUPAC NameN-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine
SMILESCCN1CCCC(Nc2c(Cl)cccc2C(F)(F)F)CC1
InChIInChI=1S/C15H20ClF3N2/c1-2-21-9-4-5-11(8-10-21)20-14-12(15(17,18)19)6-3-7-13(14)16/h3,6-7,11,20H,2,4-5,8-10H2,1H3
InChIKeyAGNKBVNOGMTCGT-UHFFFAOYSA-N
XLogP4.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.79
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine?
The IUPAC name of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine (CID 65074435) is N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine.
What is the SMILES notation for N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine?
The canonical SMILES for N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine is CCN1CCCC(Nc2c(Cl)cccc2C(F)(F)F)CC1.
What is the InChIKey of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine?
The InChIKey is AGNKBVNOGMTCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2/c1-2-21-9-4-5-11(8-10-21)20-14-12(15(17,18)19)6-3-7-13(14)16/h3,6-7,11,20H,2,4-5,8-10H2,1H3.
What are the key properties of N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine?
N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine has a molecular weight of 320.79 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-6-(trifluoromethyl)phenyl]-1-ethylazepan-4-amine is sourced from PubChem (CID 65074435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).