1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene

C14H9F2NO — CID 117364309

IUPAC1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(-c2ccc(F)cc2)ccc1F
InChIInChI=1S/C14H9F2NO/c15-13-4-1-10(2-5-13)11-3-6-14(16)12(7-11)8-17-9-18/h1-7H,8H2
InChIKeyTZICTTVNQGFKRR-UHFFFAOYSA-N
MW245.23 g/mol
LogP3.47
Rot. Bonds3

About 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene

1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene (PubChem CID 117364309) has the molecular formula C14H9F2NO and a molecular weight of 245.23 g/mol. Its IUPAC name is 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
PubChem CID117364309
Molecular FormulaC14H9F2NO
Molecular Weight245.23 g/mol
Exact Mass245.07
IUPAC Name1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene
SMILESO=C=NCc1cc(-c2ccc(F)cc2)ccc1F
InChIInChI=1S/C14H9F2NO/c15-13-4-1-10(2-5-13)11-3-6-14(16)12(7-11)8-17-9-18/h1-7H,8H2
InChIKeyTZICTTVNQGFKRR-UHFFFAOYSA-N
XLogP3.47
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,5-difluoro-3-(isocyanatomethyl)-2-methoxybenzene
CID 117288170
5-chloro-2-(isocyanatomethyl)phenol
CID 117279668
1,4-difluoro-2-(isocyanatomethyl)-5-methylsulfanylbenzene
CID 117306426
5-fluoro-6-(isocyanatomethyl)-2,3-dihydro-1H-indene
CID 117282197
5-fluoro-6-(isocyanatomethyl)-2-methyl-1H-indole
CID 117292389
1-fluoro-4-(4-fluorophenyl)-2-(1-isocyanatocyclopropyl)benzene
CID 117430682
5-fluoro-2-(isocyanatomethyl)-4-methylbenzaldehyde
CID 117283363
1-fluoro-2-(isocyanatomethyl)-5-methoxy-4-methylbenzene
CID 117285001
2,3,4-trifluoro-6-(isocyanatomethyl)phenol
CID 117291250
4-chloro-1-ethyl-2-(isocyanatomethyl)benzene
CID 117285863
4-chloro-1-fluoro-2-(2-isocyanatoethyl)benzene
CID 82649928
3-chloro-1,2,4-trifluoro-5-(isocyanatomethyl)benzene
CID 117114804

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene?
The IUPAC name of 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene (CID 117364309) is 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene?
The canonical SMILES for 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene is O=C=NCc1cc(-c2ccc(F)cc2)ccc1F.
What is the InChIKey of 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene?
The InChIKey is TZICTTVNQGFKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2NO/c15-13-4-1-10(2-5-13)11-3-6-14(16)12(7-11)8-17-9-18/h1-7H,8H2.
What are the key properties of 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene?
1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene has a molecular weight of 245.23 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-(4-fluorophenyl)-2-(isocyanatomethyl)benzene is sourced from PubChem (CID 117364309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).