2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile

C15H18BrFN2 — CID 62741326

IUPAC2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2/c16-14-7-6-13(17)8-12(14)10-19-15-5-3-1-2-4-11(15)9-18/h6-8,11,15,19H,1-5,10H2
InChIKeyTURZEJOCNXMWDM-UHFFFAOYSA-N
MW325.23 g/mol
LogP4.15
Rot. Bonds3

About 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile

2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile (PubChem CID 62741326) has the molecular formula C15H18BrFN2 and a molecular weight of 325.23 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile
PubChem CID62741326
Molecular FormulaC15H18BrFN2
Molecular Weight325.23 g/mol
Exact Mass324.06
IUPAC Name2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCc1cc(F)ccc1Br
InChIInChI=1S/C15H18BrFN2/c16-14-7-6-13(17)8-12(14)10-19-15-5-3-1-2-4-11(15)9-18/h6-8,11,15,19H,1-5,10H2
InChIKeyTURZEJOCNXMWDM-UHFFFAOYSA-N
XLogP4.15
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-fluoro-2-hydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 113429755
2-[(3-fluorophenyl)methylamino]cyclohexane-1-carbonitrile
CID 62743024
2-[(3,4-dibromophenyl)methylamino]cyclopentane-1-carbonitrile
CID 113429756
2-[(2,4-dihydroxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 55151977
2-[2-(4-fluorophenyl)ethylamino]cyclohexane-1-carbonitrile
CID 62743682
N-[(2-bromo-5-fluorophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 43199346
2-[[2-(trifluoromethyl)phenyl]methylamino]cyclohexane-1-carbonitrile
CID 62880782
N-[(2-bromo-5-fluorophenyl)methyl]spiro[3.5]nonan-3-amine
CID 102951559
N-[(2-bromo-5-fluorophenyl)methyl]cyclopent-3-en-1-amine
CID 115777600
2-(chloromethyl)-N-[(2,5-difluorophenyl)methyl]cyclohexan-1-amine
CID 106365209
N-[(2-bromo-5-fluorophenyl)methyl]spiro[4.5]decan-8-amine
CID 114817509
2-[(cycloheptylamino)methyl]-4-fluorobenzonitrile
CID 107903846

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile (CID 62741326) is 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile?
The InChIKey is TURZEJOCNXMWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2/c16-14-7-6-13(17)8-12(14)10-19-15-5-3-1-2-4-11(15)9-18/h6-8,11,15,19H,1-5,10H2.
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile?
2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile has a molecular weight of 325.23 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62741326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).