1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile

C12H12FNO — CID 79137499

IUPAC1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)cc2)CCC1
InChIInChI=1S/C12H12FNO/c13-10-4-2-9(3-5-10)11(15)12(8-14)6-1-7-12/h2-5,11,15H,1,6-7H2
InChIKeyLCZCXCNPZKSAIR-UHFFFAOYSA-N
MW205.23 g/mol
LogP2.55
Rot. Bonds2

About 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile

1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile (PubChem CID 79137499) has the molecular formula C12H12FNO and a molecular weight of 205.23 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
PubChem CID79137499
Molecular FormulaC12H12FNO
Molecular Weight205.23 g/mol
Exact Mass205.09
IUPAC Name1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2ccc(F)cc2)CCC1
InChIInChI=1S/C12H12FNO/c13-10-4-2-9(3-5-10)11(15)12(8-14)6-1-7-12/h2-5,11,15H,1,6-7H2
InChIKeyLCZCXCNPZKSAIR-UHFFFAOYSA-N
XLogP2.55
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Mandelonitrile
CID 10758
(S)-Mandelonitrile
CID 439767
Mandelonitrile, (+)-
CID 9548674
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1-(4-Fluorophenyl)ethanol
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3-Phenyllactonitrile
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2-[Hydroxy(phenyl)methyl]prop-2-enenitrile
CID 10241077
3-Fluoro-alpha-methylbenzenemethanol
CID 95348
1-(4-Fluorophenyl)propan-1-ol
CID 102470
2-Fluoro-alpha-methylbenzenemethanol
CID 123066
4-(1-Hydroxyethyl)benzonitrile
CID 583335
(R)-1-(4-Fluorophenyl)ethanol
CID 852998

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile (CID 79137499) is 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile is N#CC1(C(O)c2ccc(F)cc2)CCC1.
What is the InChIKey of 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The InChIKey is LCZCXCNPZKSAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO/c13-10-4-2-9(3-5-10)11(15)12(8-14)6-1-7-12/h2-5,11,15H,1,6-7H2.
What are the key properties of 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile has a molecular weight of 205.23 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 79137499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).