1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene

C10H9ClFNO — CID 82026582

IUPAC1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene
SMILESCC(Cc1c(F)cccc1Cl)N=C=O
InChIInChI=1S/C10H9ClFNO/c1-7(13-6-14)5-8-9(11)3-2-4-10(8)12/h2-4,7H,5H2,1H3
InChIKeyLEOVGSRCAUNXLC-UHFFFAOYSA-N
MW213.64 g/mol
LogP2.75
Rot. Bonds3

About 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene

1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene (PubChem CID 82026582) has the molecular formula C10H9ClFNO and a molecular weight of 213.64 g/mol. Its IUPAC name is 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene.

Molecular Properties

Compound Name1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene
PubChem CID82026582
Molecular FormulaC10H9ClFNO
Molecular Weight213.64 g/mol
Exact Mass213.04
IUPAC Name1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene
SMILESCC(Cc1c(F)cccc1Cl)N=C=O
InChIInChI=1S/C10H9ClFNO/c1-7(13-6-14)5-8-9(11)3-2-4-10(8)12/h2-4,7H,5H2,1H3
InChIKeyLEOVGSRCAUNXLC-UHFFFAOYSA-N
XLogP2.75
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.64
LogP ≤ 52.75
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-chloro-2-(2-chloropropyl)-3-fluorobenzene
CID 63016068
3-(2-chloro-6-fluorophenyl)-2-methylpropan-1-ol
CID 66059359
(2S)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42327266
2-(4-bromo-2-methylpentyl)-1-chloro-3-fluorobenzene
CID 64720594
5-(2-chloro-6-fluorophenyl)-4-methylpentan-2-amine
CID 64721399
3-(2-chloro-6-fluorophenyl)-N,2-dimethylpropan-1-amine
CID 62531287
1-(2-chloro-6-fluorophenyl)-N,3-dimethylbutan-2-amine
CID 61079503
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-(2-chloro-6-fluorophenyl)-2-[4-(dimethylamino)phenyl]propanenitrile
CID 82139818
1-[2-(2-chloro-6-fluorophenyl)-1-(methylamino)ethyl]-N,N-dimethylcyclopentan-1-amine
CID 79070602
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene?
The IUPAC name of 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene (CID 82026582) is 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene.
What is the SMILES notation for 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene?
The canonical SMILES for 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene is CC(Cc1c(F)cccc1Cl)N=C=O.
What is the InChIKey of 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene?
The InChIKey is LEOVGSRCAUNXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO/c1-7(13-6-14)5-8-9(11)3-2-4-10(8)12/h2-4,7H,5H2,1H3.
What are the key properties of 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene?
1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene has a molecular weight of 213.64 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-fluoro-2-(2-isocyanatopropyl)benzene is sourced from PubChem (CID 82026582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).