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

C15H17BrFN — CID 65389915

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C15H17BrFN/c16-13-5-6-14(17)12(9-13)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyDBVDJURXECEIHS-UHFFFAOYSA-N
MW310.21 g/mol
LogP4.99
Rot. Bonds2

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

1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile (PubChem CID 65389915) has the molecular formula C15H17BrFN and a molecular weight of 310.21 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
PubChem CID65389915
Molecular FormulaC15H17BrFN
Molecular Weight310.21 g/mol
Exact Mass309.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile
SMILESN#CC1(Cc2cc(Br)ccc2F)CCCCCC1
InChIInChI=1S/C15H17BrFN/c16-13-5-6-14(17)12(9-13)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2
InChIKeyDBVDJURXECEIHS-UHFFFAOYSA-N
XLogP4.99
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.21
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(5-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80601577
1-[(5-bromo-2-fluorophenyl)methyl]cyclohexane-1-carbonitrile
CID 65377629
1-[(4-bromo-2-fluorophenyl)methyl]cyclooctane-1-carbonitrile
CID 80602529
1-[(5-bromo-2-fluorophenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423876
1-[(5-bromo-2-methylphenyl)methyl]cyclobutane-1-carbonitrile
CID 116929246
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptan-1-ol
CID 65147295
1-[(2,4-difluorophenyl)methyl]cyclopentane-1-carbonitrile
CID 65376601
1-[(2,3-difluorophenyl)methyl]cycloheptane-1-carbonitrile
CID 65390903
1-[(3-bromo-4-fluorophenyl)methyl]cyclobutane-1-carbonitrile
CID 65376198
[1-[(5-bromo-2-fluorophenyl)methyl]cyclobutyl]methanamine
CID 65194695
[1-[(5-bromo-2-fluorophenyl)methyl]cyclopropyl]methanamine
CID 66023755
1-[(5-chloro-2-fluorophenyl)methyl]-4-methylcyclohexane-1-carbonitrile
CID 103051008

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile (CID 65389915) is 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile is N#CC1(Cc2cc(Br)ccc2F)CCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
The InChIKey is DBVDJURXECEIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN/c16-13-5-6-14(17)12(9-13)10-15(11-18)7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile?
1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile has a molecular weight of 310.21 g/mol, XLogP of 4.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]cycloheptane-1-carbonitrile is sourced from PubChem (CID 65389915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).