2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline

C12H11F4N — CID 106231279

IUPAC2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline
SMILESC#CC(CC)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4N/c1-3-9(4-2)17-11-6-5-8(7-10(11)13)12(14,15)16/h1,5-7,9,17H,4H2,2H3
InChIKeyXISAYEYKASQCBZ-UHFFFAOYSA-N
MW245.22 g/mol
LogP3.67
Rot. Bonds3

About 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline

2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline (PubChem CID 106231279) has the molecular formula C12H11F4N and a molecular weight of 245.22 g/mol. Its IUPAC name is 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline
PubChem CID106231279
Molecular FormulaC12H11F4N
Molecular Weight245.22 g/mol
Exact Mass245.08
IUPAC Name2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline
SMILESC#CC(CC)Nc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C12H11F4N/c1-3-9(4-2)17-11-6-5-8(7-10(11)13)12(14,15)16/h1,5-7,9,17H,4H2,2H3
InChIKeyXISAYEYKASQCBZ-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-fluoro-4-(trifluoromethyl)anilino]pentan-1-ol
CID 113254397
2-fluoro-N-(1-piperidin-1-ylpropan-2-yl)-4-(trifluoromethyl)aniline
CID 107303520
methyl 2-[2-fluoro-4-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 107303971
2-[[(2R)-1-hydroxybutan-2-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 133434557
2-fluoro-1-pentan-3-yl-4-(trifluoromethyl)benzene
CID 162605330
2-(1-methylsulfanylbutan-2-ylamino)-5-(trifluoromethyl)benzonitrile
CID 115899305
2-fluoro-N-prop-2-ynyl-5-(trifluoromethyl)aniline
CID 63036318
N-(2-chloropentyl)-2-fluoro-4-(trifluoromethyl)aniline
CID 107304160
1-[2-fluoro-4-(trifluoromethyl)anilino]pentan-2-ol
CID 113236994
4-bromo-N-pent-1-yn-3-yl-3-(trifluoromethyl)aniline
CID 113482494
5-fluoro-2-nitro-N-pent-1-yn-3-ylaniline
CID 106231234
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline (CID 106231279) is 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline is C#CC(CC)Nc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline?
The InChIKey is XISAYEYKASQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4N/c1-3-9(4-2)17-11-6-5-8(7-10(11)13)12(14,15)16/h1,5-7,9,17H,4H2,2H3.
What are the key properties of 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline?
2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline has a molecular weight of 245.22 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-pent-1-yn-3-yl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 106231279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).