N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C13H14ClF3N2 — CID 78909189

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1cc(Cl)ccc1NC1=NCCCCC1
InChIInChI=1S/C13H14ClF3N2/c14-9-5-6-11(10(8-9)13(15,16)17)19-12-4-2-1-3-7-18-12/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyPOJFDLFBYTXPKJ-UHFFFAOYSA-N
MW290.72 g/mol
LogP4.74
Rot. Bonds1

About N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909189) has the molecular formula C13H14ClF3N2 and a molecular weight of 290.72 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909189
Molecular FormulaC13H14ClF3N2
Molecular Weight290.72 g/mol
Exact Mass290.08
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFC(F)(F)c1cc(Cl)ccc1NC1=NCCCCC1
InChIInChI=1S/C13H14ClF3N2/c14-9-5-6-11(10(8-9)13(15,16)17)19-12-4-2-1-3-7-18-12/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyPOJFDLFBYTXPKJ-UHFFFAOYSA-N
XLogP4.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.72
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909189) is N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is FC(F)(F)c1cc(Cl)ccc1NC1=NCCCCC1.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is POJFDLFBYTXPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2/c14-9-5-6-11(10(8-9)13(15,16)17)19-12-4-2-1-3-7-18-12/h5-6,8H,1-4,7H2,(H,18,19).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 290.72 g/mol, XLogP of 4.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).