1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene

C19H20BrF — CID 63471287

IUPAC1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene
SMILESFc1ccccc1CC1CC(c2ccccc2)CCC1Br
InChIInChI=1S/C19H20BrF/c20-18-11-10-15(14-6-2-1-3-7-14)12-17(18)13-16-8-4-5-9-19(16)21/h1-9,15,17-18H,10-13H2
InChIKeyKUTWONWLSOMCFS-UHFFFAOYSA-N
MW347.27 g/mol
LogP5.72
Rot. Bonds3

About 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene

1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene (PubChem CID 63471287) has the molecular formula C19H20BrF and a molecular weight of 347.27 g/mol. Its IUPAC name is 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene.

Molecular Properties

Compound Name1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene
PubChem CID63471287
Molecular FormulaC19H20BrF
Molecular Weight347.27 g/mol
Exact Mass346.07
IUPAC Name1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene
SMILESFc1ccccc1CC1CC(c2ccccc2)CCC1Br
InChIInChI=1S/C19H20BrF/c20-18-11-10-15(14-6-2-1-3-7-14)12-17(18)13-16-8-4-5-9-19(16)21/h1-9,15,17-18H,10-13H2
InChIKeyKUTWONWLSOMCFS-UHFFFAOYSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.27
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[(2-bromo-5-phenylcyclohexyl)methyl]benzene
CID 63472246
1-[(2-bromocyclohexyl)methyl]-2-fluorobenzene
CID 63471632
2-[(2-methylphenyl)methyl]-4-phenylcyclohexan-1-amine
CID 63401099
2-[(2-chlorophenyl)methyl]-4-phenylcyclohexan-1-ol
CID 63459055
1-[(2-bromo-5-propylcyclohexyl)methyl]-2,3-difluorobenzene
CID 55192642
[4-bromo-3-(2-ethylhexyl)cyclohexyl]benzene
CID 63472623
1-(cyclobutylmethyl)-2-fluorobenzene
CID 89050192
2-[(2-bromo-5-tert-butylcyclohexyl)methyl]-1,4-difluorobenzene
CID 63470899
[4-tert-butyl-2-[(2-fluorophenyl)methyl]cyclohexyl]methanamine
CID 81012146
(3-benzyl-4-chlorocyclohexyl)benzene
CID 63471398
(1R,5S)-8-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)-8-azoniabicyclo[3.2.1]octane
CID 7476883
benzene;cyclopropylbenzene
CID 144638417

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene?
The IUPAC name of 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene (CID 63471287) is 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene.
What is the SMILES notation for 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene?
The canonical SMILES for 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene is Fc1ccccc1CC1CC(c2ccccc2)CCC1Br.
What is the InChIKey of 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene?
The InChIKey is KUTWONWLSOMCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrF/c20-18-11-10-15(14-6-2-1-3-7-14)12-17(18)13-16-8-4-5-9-19(16)21/h1-9,15,17-18H,10-13H2.
What are the key properties of 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene?
1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene has a molecular weight of 347.27 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-5-phenylcyclohexyl)methyl]-2-fluorobenzene is sourced from PubChem (CID 63471287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).