1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene

C10H9ClFN — CID 177118110

IUPAC1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene
SMILES[C-]#[N+]c1cc(F)c(C(C)C)cc1Cl
InChIInChI=1S/C10H9ClFN/c1-6(2)7-4-8(11)10(13-3)5-9(7)12/h4-6H,1-2H3
InChIKeyFBJYZDVSOSJRKH-UHFFFAOYSA-N
MW197.64 g/mol
LogP4.15
Rot. Bonds1

About 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene

1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene (PubChem CID 177118110) has the molecular formula C10H9ClFN and a molecular weight of 197.64 g/mol. Its IUPAC name is 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene
PubChem CID177118110
Molecular FormulaC10H9ClFN
Molecular Weight197.64 g/mol
Exact Mass197.04
IUPAC Name1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene
SMILES[C-]#[N+]c1cc(F)c(C(C)C)cc1Cl
InChIInChI=1S/C10H9ClFN/c1-6(2)7-4-8(11)10(13-3)5-9(7)12/h4-6H,1-2H3
InChIKeyFBJYZDVSOSJRKH-UHFFFAOYSA-N
XLogP4.15
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.64
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-isocyano-4-propan-2-ylbenzene
CID 140697390
1-fluoro-2-isocyano-3-methyl-4-propan-2-ylbenzene
CID 140694637
1-(5-chloro-2,4-difluorophenyl)ethanol
CID 117283331
1-fluoro-5-methoxy-2,4-di(propan-2-yl)benzene
CID 59409851
1-chloro-5-fluoro-4-methyl-2-propan-2-ylbenzene
CID 59135078
1-chloro-2-fluoro-5-methyl-4-propan-2-ylbenzene
CID 89042386
1-chloro-2-[5-(2-chloro-4-propan-2-ylphenyl)hexan-2-yl]-4-fluoro-5-propan-2-ylbenzene
CID 155383409
2-chloro-4-fluoro-1-propan-2-ylbenzene;1,4-difluoro-2-propan-2-ylbenzene
CID 142425604
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
1-bromo-2,5-difluoro-4-propan-2-ylbenzene
CID 58333577
2-chloro-5-fluoro-4-(1-hydroxyethyl)phenol
CID 84662920
1,5-dichloro-2-fluoro-3-propan-2-ylbenzene
CID 118361843

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene?
The IUPAC name of 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene (CID 177118110) is 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene.
What is the SMILES notation for 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene?
The canonical SMILES for 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene is [C-]#[N+]c1cc(F)c(C(C)C)cc1Cl.
What is the InChIKey of 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene?
The InChIKey is FBJYZDVSOSJRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFN/c1-6(2)7-4-8(11)10(13-3)5-9(7)12/h4-6H,1-2H3.
What are the key properties of 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene?
1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene has a molecular weight of 197.64 g/mol, XLogP of 4.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-fluoro-2-isocyano-5-propan-2-ylbenzene is sourced from PubChem (CID 177118110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).