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

C13H14F4N2 — CID 79508884

IUPACN-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1ccc(NC2=NCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F4N2/c14-11-6-5-9(8-10(11)13(15,16)17)19-12-4-2-1-3-7-18-12/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyKGKVYDBWUFQBIL-UHFFFAOYSA-N
MW274.26 g/mol
LogP4.23
Rot. Bonds1

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

N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79508884) has the molecular formula C13H14F4N2 and a molecular weight of 274.26 g/mol. Its IUPAC name is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79508884
Molecular FormulaC13H14F4N2
Molecular Weight274.26 g/mol
Exact Mass274.11
IUPAC NameN-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESFc1ccc(NC2=NCCCCC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F4N2/c14-11-6-5-9(8-10(11)13(15,16)17)19-12-4-2-1-3-7-18-12/h5-6,8H,1-4,7H2,(H,18,19)
InChIKeyKGKVYDBWUFQBIL-UHFFFAOYSA-N
XLogP4.23
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 78909189
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 659842
4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)phenol;hydrochloride
CID 171109448
4-(2,3,4,5-tetrahydropyridin-6-ylamino)phenol
CID 115018233
N-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptanamine
CID 63453853
N-(2,4-difluorophenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508328
benzene;[4-fluoro-3-(trifluoromethyl)phenyl]carbamic acid
CID 174945939
N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexanecarboxamide
CID 30148120
[4-fluoro-3-(trifluoromethyl)phenyl]hydrazine
CID 2774812
2-chloro-4-(2,3,4,5-tetrahydropyridin-6-ylamino)benzonitrile
CID 79509073
5-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3,4-thiadiazol-2-amine
CID 64622843
[4-fluoro-3-(trifluoromethyl)anilino]azanium chloride
CID 2774811

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79508884) is N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is Fc1ccc(NC2=NCCCCC2)cc1C(F)(F)F.
What is the InChIKey of N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is KGKVYDBWUFQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2/c14-11-6-5-9(8-10(11)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-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 274.26 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79508884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).