1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene

C12H10ClF2NO — CID 117397408

IUPAC1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(C(F)F)ccc2Cl)CCC1
InChIInChI=1S/C12H10ClF2NO/c13-10-3-2-8(11(14)15)6-9(10)12(16-7-17)4-1-5-12/h2-3,6,11H,1,4-5H2
InChIKeyDPNFVYAKEMNTDE-UHFFFAOYSA-N
MW257.67 g/mol
LogP3.99
Rot. Bonds3

About 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene

1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene (PubChem CID 117397408) has the molecular formula C12H10ClF2NO and a molecular weight of 257.67 g/mol. Its IUPAC name is 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene.

Molecular Properties

Compound Name1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
PubChem CID117397408
Molecular FormulaC12H10ClF2NO
Molecular Weight257.67 g/mol
Exact Mass257.04
IUPAC Name1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
SMILESO=C=NC1(c2cc(C(F)F)ccc2Cl)CCC1
InChIInChI=1S/C12H10ClF2NO/c13-10-3-2-8(11(14)15)6-9(10)12(16-7-17)4-1-5-12/h2-3,6,11H,1,4-5H2
InChIKeyDPNFVYAKEMNTDE-UHFFFAOYSA-N
XLogP3.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.67
LogP ≤ 53.99
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

4-chloro-3-(1-isocyanatocyclobutyl)phenol
CID 117321026
4-(difluoromethyl)-2-(1-isocyanatocyclopropyl)phenol
CID 117322713
1-chloro-2-fluoro-3-(1-isocyanatocyclobutyl)-5-propan-2-ylbenzene
CID 117422868
4-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
CID 117408896
1-chloro-2,4-difluoro-5-(1-isocyanatocyclobutyl)benzene
CID 117361034
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-chloro-2-(1-isocyanatocyclobutyl)-1-methylsulfanylbenzene
CID 117387543
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene?
The IUPAC name of 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene (CID 117397408) is 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene.
What is the SMILES notation for 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene?
The canonical SMILES for 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene is O=C=NC1(c2cc(C(F)F)ccc2Cl)CCC1.
What is the InChIKey of 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene?
The InChIKey is DPNFVYAKEMNTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF2NO/c13-10-3-2-8(11(14)15)6-9(10)12(16-7-17)4-1-5-12/h2-3,6,11H,1,4-5H2.
What are the key properties of 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene?
1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene has a molecular weight of 257.67 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene is sourced from PubChem (CID 117397408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).