(3,5-difluoro-4-isocyanophenyl)methanol

C8H5F2NO — CID 155654687

IUPAC(3,5-difluoro-4-isocyanophenyl)methanol
SMILES[C-]#[N+]c1c(F)cc(CO)cc1F
InChIInChI=1S/C8H5F2NO/c1-11-8-6(9)2-5(4-12)3-7(8)10/h2-3,12H,4H2
InChIKeyYCGPGIJIUABIBU-UHFFFAOYSA-N
MW169.13 g/mol
LogP2.01
Rot. Bonds1

About (3,5-difluoro-4-isocyanophenyl)methanol

(3,5-difluoro-4-isocyanophenyl)methanol (PubChem CID 155654687) has the molecular formula C8H5F2NO and a molecular weight of 169.13 g/mol. Its IUPAC name is (3,5-difluoro-4-isocyanophenyl)methanol.

Molecular Properties

Compound Name(3,5-difluoro-4-isocyanophenyl)methanol
PubChem CID155654687
Molecular FormulaC8H5F2NO
Molecular Weight169.13 g/mol
Exact Mass169.03
IUPAC Name(3,5-difluoro-4-isocyanophenyl)methanol
SMILES[C-]#[N+]c1c(F)cc(CO)cc1F
InChIInChI=1S/C8H5F2NO/c1-11-8-6(9)2-5(4-12)3-7(8)10/h2-3,12H,4H2
InChIKeyYCGPGIJIUABIBU-UHFFFAOYSA-N
XLogP2.01
TPSA24.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.13
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3,5-difluoro-4-isocyanophenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,4-difluorophenyl)methanol
CID 522833
[3,5-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methanol
CID 79888258
[4-fluoro-3-(isocyanomethyl)phenyl]methanol
CID 140807490
(4-amino-3-bromo-5-fluorophenyl)methanol
CID 71721412
(4-tert-butylsulfanyl-3,5-difluorophenyl)methanol
CID 63813506
4-[2,6-difluoro-4-(hydroxymethyl)phenyl]phenol
CID 22669988
(8-fluoro-9-isocyano-2,3,4,5-tetrahydro-1-benzoxepin-6-yl)methanol
CID 171417589
[3,5-difluoro-4-[methyl(propan-2-yl)amino]phenyl]methanol
CID 63077921
(3,5-difluoro-4-propylsulfanylphenyl)methanol
CID 63814984
(4-cyclopropyloxy-3,5-difluorophenyl)methanol
CID 126982122
6-[2,6-difluoro-4-(hydroxymethyl)phenoxy]hexan-1-ol
CID 107704167
(3,5-difluoro-4-pyrimidin-2-ylsulfanylphenyl)methanol
CID 63813721

Frequently Asked Questions

What is the IUPAC name of (3,5-difluoro-4-isocyanophenyl)methanol?
The IUPAC name of (3,5-difluoro-4-isocyanophenyl)methanol (CID 155654687) is (3,5-difluoro-4-isocyanophenyl)methanol.
What is the SMILES notation for (3,5-difluoro-4-isocyanophenyl)methanol?
The canonical SMILES for (3,5-difluoro-4-isocyanophenyl)methanol is [C-]#[N+]c1c(F)cc(CO)cc1F.
What is the InChIKey of (3,5-difluoro-4-isocyanophenyl)methanol?
The InChIKey is YCGPGIJIUABIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2NO/c1-11-8-6(9)2-5(4-12)3-7(8)10/h2-3,12H,4H2.
What are the key properties of (3,5-difluoro-4-isocyanophenyl)methanol?
(3,5-difluoro-4-isocyanophenyl)methanol has a molecular weight of 169.13 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluoro-4-isocyanophenyl)methanol is sourced from PubChem (CID 155654687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).