1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

C15H17BrFNO — CID 79136810

IUPAC1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H17BrFNO/c1-10-3-2-6-15(8-10,9-18)14(19)11-4-5-13(17)12(16)7-11/h4-5,7,10,14,19H,2-3,6,8H2,1H3
InChIKeyHDVCOZQISHNNHH-UHFFFAOYSA-N
MW326.21 g/mol
LogP4.34
Rot. Bonds2

About 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile

1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (PubChem CID 79136810) has the molecular formula C15H17BrFNO and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
PubChem CID79136810
Molecular FormulaC15H17BrFNO
Molecular Weight326.21 g/mol
Exact Mass325.05
IUPAC Name1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile
SMILESCC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C15H17BrFNO/c1-10-3-2-6-15(8-10,9-18)14(19)11-4-5-13(17)12(16)7-11/h4-5,7,10,14,19H,2-3,6,8H2,1H3
InChIKeyHDVCOZQISHNNHH-UHFFFAOYSA-N
XLogP4.34
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile (CID 79136810) is 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is CC1CCCC(C#N)(C(O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
The InChIKey is HDVCOZQISHNNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFNO/c1-10-3-2-6-15(8-10,9-18)14(19)11-4-5-13(17)12(16)7-11/h4-5,7,10,14,19H,2-3,6,8H2,1H3.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile?
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile has a molecular weight of 326.21 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]-3-methylcyclohexane-1-carbonitrile is sourced from PubChem (CID 79136810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).