3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine

C10H7ClF3N — CID 75365725

IUPAC3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7ClF3N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6H,5,15H2
InChIKeyYNYPKLWHECYFHL-UHFFFAOYSA-N
MW233.62 g/mol
LogP2.67
Rot. Bonds

About 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine

3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine (PubChem CID 75365725) has the molecular formula C10H7ClF3N and a molecular weight of 233.62 g/mol. Its IUPAC name is 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
PubChem CID75365725
Molecular FormulaC10H7ClF3N
Molecular Weight233.62 g/mol
Exact Mass233.02
IUPAC Name3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESNCC#Cc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C10H7ClF3N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6H,5,15H2
InChIKeyYNYPKLWHECYFHL-UHFFFAOYSA-N
XLogP2.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.62
LogP ≤ 52.67
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

3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine;hydrochloride
CID 75365724
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 59407755
1-fluoro-2-(4-fluorobut-1-ynyl)-4-(trifluoromethyl)benzene
CID 145268002
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 169463994
5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 106220221
3-[2-chloro-5-(trifluoromethyl)phenyl]propan-1-amine
CID 66832871
CID 71212803
CID 71212803
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine
CID 2060249
4-[2-amino-4-(trifluoromethyl)phenyl]but-3-yn-1-ol
CID 163219137
(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-fluoropropan-1-amine;hydrochloride
CID 171229194
[2-chloro-5-(trifluoromethyl)phenyl]hydrazine chloride
CID 23004625
N-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]thiohydroxylamine
CID 148766758

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine (CID 75365725) is 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine is NCC#Cc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is YNYPKLWHECYFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N/c11-9-4-3-8(10(12,13)14)6-7(9)2-1-5-15/h3-4,6H,5,15H2.
What are the key properties of 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 233.62 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(trifluoromethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 75365725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).