2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene

C9H6ClF2NO — CID 105471846

IUPAC2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene
SMILESCc1ccc(C(F)(F)N=C=O)cc1Cl
InChIInChI=1S/C9H6ClF2NO/c1-6-2-3-7(4-8(6)10)9(11,12)13-5-14/h2-4H,1H3
InChIKeyFMECMAPAKVIPER-UHFFFAOYSA-N
MW217.60 g/mol
LogP3.03
Rot. Bonds2

About 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene

2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene (PubChem CID 105471846) has the molecular formula C9H6ClF2NO and a molecular weight of 217.60 g/mol. Its IUPAC name is 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene.

Molecular Properties

Compound Name2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene
PubChem CID105471846
Molecular FormulaC9H6ClF2NO
Molecular Weight217.60 g/mol
Exact Mass217.01
IUPAC Name2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene
SMILESCc1ccc(C(F)(F)N=C=O)cc1Cl
InChIInChI=1S/C9H6ClF2NO/c1-6-2-3-7(4-8(6)10)9(11,12)13-5-14/h2-4H,1H3
InChIKeyFMECMAPAKVIPER-UHFFFAOYSA-N
XLogP3.03
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.60
LogP ≤ 53.03
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-(1-fluoro-1-isocyanatoethyl)-1-methylbenzene
CID 105467203
2-chloro-4-[2-[2-(3-chloro-4-methylphenyl)propan-2-ylsulfonyl]propan-2-yl]-1-methylbenzene
CID 139625306
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
CID 117327615
2-(3-chloro-4-methylphenyl)-N,2-dimethylpropan-1-amine
CID 83703366
1-(3-chloro-4-methylphenyl)-1-(4-chlorophenyl)ethanamine
CID 107559750
1-chloro-4-(2-isocyanatopropan-2-yl)benzene
CID 13118323
3-amino-2-(3-chloro-4-methylphenyl)-1,1,1-trifluoropentan-2-ol
CID 107560915
2-chloro-1,4-dimethylbenzene;propane;1,1,1-trifluoroethane
CID 142937628
1-chloro-4-(2-fluoropropan-2-yl)-2-methylbenzene
CID 166786212
2-[difluoro(isocyanato)methyl]-1-methoxy-4-methylbenzene
CID 105466502
N-[(3-chloro-4-methylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 106816801
ethyl 2-(3-chloro-4-methylphenyl)-2-methylpropanoate
CID 105426730

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene?
The IUPAC name of 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene (CID 105471846) is 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene.
What is the SMILES notation for 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene?
The canonical SMILES for 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene is Cc1ccc(C(F)(F)N=C=O)cc1Cl.
What is the InChIKey of 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene?
The InChIKey is FMECMAPAKVIPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF2NO/c1-6-2-3-7(4-8(6)10)9(11,12)13-5-14/h2-4H,1H3.
What are the key properties of 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene?
2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene has a molecular weight of 217.60 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[difluoro(isocyanato)methyl]-1-methylbenzene is sourced from PubChem (CID 105471846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).