N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C14H19FN2 — CID 81347228

IUPACN-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@@H](NC1=NCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2/c1-11(12-6-8-13(15)9-7-12)17-14-5-3-2-4-10-16-14/h6-9,11H,2-5,10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyILTIQMBSWWDFNL-LLVKDONJSA-N
MW234.32 g/mol
LogP3.45
Rot. Bonds2

About N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 81347228) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID81347228
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC NameN-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC[C@@H](NC1=NCCCCC1)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2/c1-11(12-6-8-13(15)9-7-12)17-14-5-3-2-4-10-16-14/h6-9,11H,2-5,10H2,1H3,(H,16,17)/t11-/m1/s1
InChIKeyILTIQMBSWWDFNL-LLVKDONJSA-N
XLogP3.45
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-methylphenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81356897
N-[(1R)-1-(4-chlorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81352766
N-[1-(3-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508036
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81370327
N-(1-pyridin-3-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508337
N-(1-thiophen-3-ylethyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508912
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
N-[1-[4-(3-phenylpropoxy)phenyl]ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
CID 13012151
N-[(1S)-1-thiophen-2-ylethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81408564
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81397062
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79508130
N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508440

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 81347228) is N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is C[C@@H](NC1=NCCCCC1)c1ccc(F)cc1.
What is the InChIKey of N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ILTIQMBSWWDFNL-LLVKDONJSA-N. The full InChI is InChI=1S/C14H19FN2/c1-11(12-6-8-13(15)9-7-12)17-14-5-3-2-4-10-16-14/h6-9,11H,2-5,10H2,1H3,(H,16,17)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 234.32 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 81347228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).