1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile

C12H11F2NO — CID 79132656

IUPAC1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H11F2NO/c13-8-2-3-10(14)9(6-8)11(16)12(7-15)4-1-5-12/h2-3,6,11,16H,1,4-5H2
InChIKeyVYUBORWMPRYDCN-UHFFFAOYSA-N
MW223.22 g/mol
LogP2.69
Rot. Bonds2

About 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile

1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile (PubChem CID 79132656) has the molecular formula C12H11F2NO and a molecular weight of 223.22 g/mol. Its IUPAC name is 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
PubChem CID79132656
Molecular FormulaC12H11F2NO
Molecular Weight223.22 g/mol
Exact Mass223.08
IUPAC Name1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
SMILESN#CC1(C(O)c2cc(F)ccc2F)CCC1
InChIInChI=1S/C12H11F2NO/c13-8-2-3-10(14)9(6-8)11(16)12(7-15)4-1-5-12/h2-3,6,11,16H,1,4-5H2
InChIKeyVYUBORWMPRYDCN-UHFFFAOYSA-N
XLogP2.69
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[(4-fluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile
CID 79137499
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[amino-(2,5-difluorophenyl)methyl]cyclopropane-1-carbonitrile
CID 116942939
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
(2,5-difluorophenyl)-(2-methylthiolan-2-yl)methanol
CID 105094902
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
(2,5-difluorophenyl)-(1-methoxycycloheptyl)methanol
CID 116756000
3-[amino-(2,5-difluorophenyl)methyl]oxetane-3-carbonitrile
CID 116944480
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The IUPAC name of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile (CID 79132656) is 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile.
What is the SMILES notation for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The canonical SMILES for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile is N#CC1(C(O)c2cc(F)ccc2F)CCC1.
What is the InChIKey of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
The InChIKey is VYUBORWMPRYDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO/c13-8-2-3-10(14)9(6-8)11(16)12(7-15)4-1-5-12/h2-3,6,11,16H,1,4-5H2.
What are the key properties of 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile?
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile has a molecular weight of 223.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-difluorophenyl)-hydroxymethyl]cyclobutane-1-carbonitrile is sourced from PubChem (CID 79132656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).