1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene

C9H5F4N — CID 84777048

IUPAC1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H5F4N/c1-14-8(9(11,12)13)6-3-2-4-7(10)5-6/h2-5,8H
InChIKeyJAPAEHGBQOLPDO-UHFFFAOYSA-N
MW203.14 g/mol
LogP3.35
Rot. Bonds1

About 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene

1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene (PubChem CID 84777048) has the molecular formula C9H5F4N and a molecular weight of 203.14 g/mol. Its IUPAC name is 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene.

Molecular Properties

Compound Name1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene
PubChem CID84777048
Molecular FormulaC9H5F4N
Molecular Weight203.14 g/mol
Exact Mass203.04
IUPAC Name1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene
SMILES[C-]#[N+]C(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H5F4N/c1-14-8(9(11,12)13)6-3-2-4-7(10)5-6/h2-5,8H
InChIKeyJAPAEHGBQOLPDO-UHFFFAOYSA-N
XLogP3.35
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.14
LogP ≤ 53.35
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

1-fluoro-3-(2-fluoro-1-isocyano-2-methylpropyl)benzene
CID 84773384
2,2-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 84661885
1-[[(3,5-difluorophenyl)-(3-fluorophenyl)methoxy]-(3-fluorophenyl)methyl]-3,5-difluorobenzene
CID 142787014
1-[(2R)-3,3-dimethylbutan-2-yl]-3-fluorobenzene
CID 168850046
4,4,4-trifluoro-2-(3-fluorophenyl)-3-methylbutanoic acid
CID 146050157
1-(2-fluoro-1-isocyano-2-methylpropyl)-3-methoxybenzene
CID 84779536
2,2-difluoro-1-(3-fluorophenyl)ethanamine
CID 79002278
5,5,5-trifluoro-1-(3-fluorophenyl)pentan-1-ol
CID 115515411
[2-chloro-2,2-difluoro-1-(3-fluorophenyl)ethyl]hydrazine
CID 105265494
(3R)-3-amino-2,2-difluoro-3-(3-fluorophenyl)propan-1-ol
CID 130642630
(1S)-3,3-difluoro-1-(3-fluorophenyl)propan-1-amine
CID 131500919
1-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 116932697

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The IUPAC name of 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene (CID 84777048) is 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene.
What is the SMILES notation for 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The canonical SMILES for 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene is [C-]#[N+]C(c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
The InChIKey is JAPAEHGBQOLPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4N/c1-14-8(9(11,12)13)6-3-2-4-7(10)5-6/h2-5,8H.
What are the key properties of 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene?
1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene has a molecular weight of 203.14 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-(2,2,2-trifluoro-1-isocyanoethyl)benzene is sourced from PubChem (CID 84777048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).