N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide

C12H14BrClFN2- — CID 53352250

IUPACN-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
SMILESFc1cc(Cl)ccc1NC1=NCCCCC1.[Br-]
InChIInChI=1S/C12H14ClFN2.BrH/c13-9-5-6-11(10(14)8-9)16-12-4-2-1-3-7-15-12;/h5-6,8H,1-4,7H2,(H,15,16);1H/p-1
InChIKeyCGDDQNTVWUOIFW-UHFFFAOYSA-M
MW320.61 g/mol
LogP0.87
Rot. Bonds1

About N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide

N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide (PubChem CID 53352250) has the molecular formula C12H14BrClFN2- and a molecular weight of 320.61 g/mol. Its IUPAC name is N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide.

Molecular Properties

Compound NameN-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
PubChem CID53352250
Molecular FormulaC12H14BrClFN2-
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC NameN-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide
SMILESFc1cc(Cl)ccc1NC1=NCCCCC1.[Br-]
InChIInChI=1S/C12H14ClFN2.BrH/c13-9-5-6-11(10(14)8-9)16-12-4-2-1-3-7-15-12;/h5-6,8H,1-4,7H2,(H,15,16);1H/p-1
InChIKeyCGDDQNTVWUOIFW-UHFFFAOYSA-M
XLogP0.87
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 50.87
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-(2,4-difluorophenyl)-2,3,4,5-tetrahydropyridin-6-amine
CID 79508328
N-(4-chlorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 659842
N-(2-chloro-4-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 112724119
N-(4-fluoro-3-methylphenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508380
N-(5-chloro-2-methoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 7059302
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508884
5-N,6-N-bis(4-chloro-2-fluorophenyl)-[1,2,5]oxadiazolo[3,4-b]pyrazine-5,6-diamine
CID 72703619
N-[2-fluoro-5-(trifluoromethyl)phenyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 79503705
(3,4,5,6-tetrahydro-2H-azepin-7-ylamino) N-(2,4-dichlorophenyl)carbamate
CID 2308580
N-(5-chloro-2-phenoxyphenyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 2101081
N-[2-(difluoromethylsulfanyl)phenyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 79508321

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The IUPAC name of N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide (CID 53352250) is N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide.
What is the SMILES notation for N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The canonical SMILES for N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide is Fc1cc(Cl)ccc1NC1=NCCCCC1.[Br-].
What is the InChIKey of N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
The InChIKey is CGDDQNTVWUOIFW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H14ClFN2.BrH/c13-9-5-6-11(10(14)8-9)16-12-4-2-1-3-7-15-12;/h5-6,8H,1-4,7H2,(H,15,16);1H/p-1.
What are the key properties of N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide?
N-(4-chloro-2-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide has a molecular weight of 320.61 g/mol, XLogP of 0.87, 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-fluorophenyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine bromide is sourced from PubChem (CID 53352250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).