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

C10H8F3N — CID 97000209

IUPAC(1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESC#C[C@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h1,3-6,9H,14H2/t9-/m0/s1
InChIKeyXOQKJWUTBVOTNZ-VIFPVBQESA-N
MW199.18 g/mol
LogP2.34
Rot. Bonds1

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

(1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine (PubChem CID 97000209) has the molecular formula C10H8F3N and a molecular weight of 199.18 g/mol. Its IUPAC name is (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name(1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
PubChem CID97000209
Molecular FormulaC10H8F3N
Molecular Weight199.18 g/mol
Exact Mass199.06
IUPAC Name(1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine
SMILESC#C[C@H](N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C10H8F3N/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h1,3-6,9H,14H2/t9-/m0/s1
InChIKeyXOQKJWUTBVOTNZ-VIFPVBQESA-N
XLogP2.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.18
LogP ≤ 52.34
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

(S)-[3-(trifluoromethyl)phenyl]-[4-(trifluoromethyl)phenyl]methanamine
CID 170898673
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585
(1S)-2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 171311708
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 107974770
(1R)-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine;hydrochloride
CID 170986461
(5-methylthiophen-3-yl)-[3-(trifluoromethyl)phenyl]methanamine
CID 65105009
(2,6-dimethyl-4-pyridinyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 107503114
2-[3-(trifluoromethyl)phenyl]propane-1,3-diamine
CID 20546638
2-methyl-4-[3-(trifluoromethyl)phenyl]pentan-3-amine
CID 79298392
(1S,2S)-1-amino-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 129052960
(R)-pyridin-3-yl-[3-(trifluoromethyl)phenyl]methanamine
CID 28502674
(2-bromophenyl)-[3-(trifluoromethyl)phenyl]methanamine
CID 43825139

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine (CID 97000209) is (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine is C#C[C@H](N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is XOQKJWUTBVOTNZ-VIFPVBQESA-N. The full InChI is InChI=1S/C10H8F3N/c1-2-9(14)7-4-3-5-8(6-7)10(11,12)13/h1,3-6,9H,14H2/t9-/m0/s1.
What are the key properties of (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine?
(1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 199.18 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-(trifluoromethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 97000209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).