1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene

C11H7ClF3NO — CID 117408896

IUPAC1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C11H7ClF3NO/c12-9-2-1-7(11(13,14)15)5-8(9)10(3-4-10)16-6-17/h1-2,5H,3-4H2
InChIKeyOYOFXVFDPDOBRO-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.68
Rot. Bonds2

About 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene

1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene (PubChem CID 117408896) has the molecular formula C11H7ClF3NO and a molecular weight of 261.63 g/mol. Its IUPAC name is 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
PubChem CID117408896
Molecular FormulaC11H7ClF3NO
Molecular Weight261.63 g/mol
Exact Mass261.02
IUPAC Name1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene
SMILESO=C=NC1(c2cc(C(F)(F)F)ccc2Cl)CC1
InChIInChI=1S/C11H7ClF3NO/c12-9-2-1-7(11(13,14)15)5-8(9)10(3-4-10)16-6-17/h1-2,5H,3-4H2
InChIKeyOYOFXVFDPDOBRO-UHFFFAOYSA-N
XLogP3.68
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.68
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-bromo-1-chloro-2-(1-isocyanatocyclopropyl)benzene
CID 117434213
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)benzene
CID 83412563
2-chloro-4-(1-isocyanatocyclopropyl)-5-(trifluoromethyl)phenol
CID 117445069
1-chloro-4-(difluoromethyl)-2-(1-isocyanatocyclobutyl)benzene
CID 117397408
4-bromo-2-chloro-1-(1-isocyanatocyclopropyl)benzene
CID 117434212
4-(1-isocyanatocyclopropyl)-3-(trifluoromethyl)phenol
CID 117359078
1,4-dichloro-2-fluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117437469
4-tert-butyl-2-(1-isocyanatocyclopropyl)-1-methoxybenzene
CID 117365446
1,3-dichloro-2-(1-isocyanatocyclopropyl)benzene
CID 117046871
8-chloro-8-[2-chloro-5-(trifluoromethyl)phenyl]spiro[4.5]decane-7,9-dione
CID 10429777
1-(3,3-difluoro-1-isocyanatocyclobutyl)-3-(trifluoromethyl)benzene
CID 115051204

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene (CID 117408896) is 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene is O=C=NC1(c2cc(C(F)(F)F)ccc2Cl)CC1.
What is the InChIKey of 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene?
The InChIKey is OYOFXVFDPDOBRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF3NO/c12-9-2-1-7(11(13,14)15)5-8(9)10(3-4-10)16-6-17/h1-2,5H,3-4H2.
What are the key properties of 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene?
1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene has a molecular weight of 261.63 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(1-isocyanatocyclopropyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 117408896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).