3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile

C8H4F4N2 — CID 130971497

IUPAC3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F4N2/c9-7-5(8(10,11)12)1-4(3-13)2-6(7)14/h1-2H,14H2
InChIKeyODEZQXJMSBHPKW-UHFFFAOYSA-N
MW204.13 g/mol
LogP2.30
Rot. Bonds

About 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile

3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile (PubChem CID 130971497) has the molecular formula C8H4F4N2 and a molecular weight of 204.13 g/mol. Its IUPAC name is 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
PubChem CID130971497
Molecular FormulaC8H4F4N2
Molecular Weight204.13 g/mol
Exact Mass204.03
IUPAC Name3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(N)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H4F4N2/c9-7-5(8(10,11)12)1-4(3-13)2-6(7)14/h1-2H,14H2
InChIKeyODEZQXJMSBHPKW-UHFFFAOYSA-N
XLogP2.30
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.13
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-5-iodo-3-(trifluoromethyl)aniline
CID 130970256
3-amino-4-fluoro-5-methoxybenzonitrile
CID 131288203
3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
CID 130849030
3-(aminomethyl)-4-iodo-5-(trifluoromethyl)benzonitrile
CID 171019295
4-formyl-3,5-bis(trifluoromethyl)benzonitrile
CID 119014976
3,4-dichloro-5-(trifluoromethyl)benzonitrile
CID 71384965
2-amino-8-(trifluoromethyl)quinoline-6-carbonitrile
CID 177288239
2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
4-(aminomethyl)-3-chloro-5-(trifluoromethyl)benzonitrile
CID 171015306
4-bromo-3-iodo-5-(trifluoromethyl)benzonitrile
CID 166637967
ethane;2-fluoro-5-propan-2-yl-3-(trifluoromethyl)aniline
CID 166546448
3-amino-4-[4-fluoro-3-(trifluoromethyl)anilino]benzonitrile
CID 61229196

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile (CID 130971497) is 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile is N#Cc1cc(N)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile?
The InChIKey is ODEZQXJMSBHPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4N2/c9-7-5(8(10,11)12)1-4(3-13)2-6(7)14/h1-2H,14H2.
What are the key properties of 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile?
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile has a molecular weight of 204.13 g/mol, XLogP of 2.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 130971497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).