2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline

C10H7F4N — CID 163361305

IUPAC2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline
SMILESCC#Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H7F4N/c1-2-3-6-4-8(11)9(15)5-7(6)10(12,13)14/h4-5H,15H2,1H3
InChIKeyRHEYUHBLKVWQHR-UHFFFAOYSA-N
MW217.16 g/mol
LogP2.80
Rot. Bonds

About 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline

2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline (PubChem CID 163361305) has the molecular formula C10H7F4N and a molecular weight of 217.16 g/mol. Its IUPAC name is 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline
PubChem CID163361305
Molecular FormulaC10H7F4N
Molecular Weight217.16 g/mol
Exact Mass217.05
IUPAC Name2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline
SMILESCC#Cc1cc(F)c(N)cc1C(F)(F)F
InChIInChI=1S/C10H7F4N/c1-2-3-6-4-8(11)9(15)5-7(6)10(12,13)14/h4-5H,15H2,1H3
InChIKeyRHEYUHBLKVWQHR-UHFFFAOYSA-N
XLogP2.80
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.16
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-fluoro-4-(trifluoromethyl)benzonitrile
CID 59320654
2,4-difluoro-6-prop-1-ynylaniline
CID 130019414
4-amino-5-fluoro-2-(trifluoromethyl)benzamide
CID 118823151
4-methylsulfanyl-5-(trifluoromethyl)benzene-1,2-diamine
CID 134459780
5-amino-4-fluoro-2-(trifluoromethyl)phenol
CID 130766695
3-amino-1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]propane-1,2-diol
CID 170828929
ethane;6-methyl-4-prop-1-ynyl-5-(trifluoromethyl)pyridin-2-amine
CID 177181555
1-[4-amino-5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171891129
4-amino-5-chloro-2-(trifluoromethyl)benzonitrile
CID 16756856
2,5-bis(trifluoromethyl)benzene-1,4-diamine;2,5-dimethylbenzene-1,4-diamine
CID 162540560
5-acetyl-4-amino-2-(trifluoromethyl)benzonitrile
CID 171025887
4-(2-bromoethyl)-5-(trifluoromethyl)benzene-1,2-diamine
CID 90872228

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline (CID 163361305) is 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline is CC#Cc1cc(F)c(N)cc1C(F)(F)F.
What is the InChIKey of 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline?
The InChIKey is RHEYUHBLKVWQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F4N/c1-2-3-6-4-8(11)9(15)5-7(6)10(12,13)14/h4-5H,15H2,1H3.
What are the key properties of 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline?
2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline has a molecular weight of 217.16 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-prop-1-ynyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 163361305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).