4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline

C10H7ClF3N — CID 62140302

IUPAC4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
SMILESC#CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-2-5-15-9-4-3-7(11)6-8(9)10(12,13)14/h1,3-4,6,15H,5H2
InChIKeyXNNUBWLGIMZVGD-UHFFFAOYSA-N
MW233.62 g/mol
LogP3.40
Rot. Bonds2

About 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline

4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline (PubChem CID 62140302) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
PubChem CID62140302
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
SMILESC#CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H7ClF3N/c1-2-5-15-9-4-3-7(11)6-8(9)10(12,13)14/h1,3-4,6,15H,5H2
InChIKeyXNNUBWLGIMZVGD-UHFFFAOYSA-N
XLogP3.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-chloro-2-(trifluoromethyl)anilino]-2,2-dimethylbutanenitrile
CID 65247297
2-bromo-4-chloro-N-prop-2-ynylaniline
CID 80979911
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
CID 49279774
4-chloro-N-(2,2-dimethoxyethyl)-2-(trifluoromethyl)aniline
CID 63686793
2-fluoro-N-prop-2-ynyl-5-(trifluoromethyl)aniline
CID 63036318
4-chloro-N-[(2-methylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 29045449
4-chloro-N-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)aniline
CID 63419212
4-chloro-N-[(5-methylfuran-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28548305
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28877405
4-chloro-N-(3,3-diethoxypropyl)-2-(trifluoromethyl)aniline
CID 81094870
2-[4-chloro-2-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 109009727
methyl 4-[4-chloro-2-(trifluoromethyl)anilino]butanoate
CID 43377855

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline (CID 62140302) is 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline is C#CCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline?
The InChIKey is XNNUBWLGIMZVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c1-2-5-15-9-4-3-7(11)6-8(9)10(12,13)14/h1,3-4,6,15H,5H2.
What are the key properties of 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline?
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline has a molecular weight of 233.62 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 62140302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).