1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine

C12H12F3N — CID 106225701

IUPAC1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
SMILESCCC(N)C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-2-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-5,8,11H,2,16H2,1H3
InChIKeyQECGHYGQSYCKNR-UHFFFAOYSA-N
MW227.23 g/mol
LogP2.79
Rot. Bonds1

About 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine

1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine (PubChem CID 106225701) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
PubChem CID106225701
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine
SMILESCCC(N)C#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3N/c1-2-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-5,8,11H,2,16H2,1H3
InChIKeyQECGHYGQSYCKNR-UHFFFAOYSA-N
XLogP2.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 52.79
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

1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
butan-2-amine;3-(trifluoromethyl)phenol
CID 160848796
1-pent-4-en-1-ynyl-3-(trifluoromethyl)benzene
CID 166522965
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633
1-(5,6,7,8-tetrahydronaphthalen-2-yl)pent-1-yn-3-amine
CID 106226262
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
1-[3-(trifluoromethyl)phenoxy]butan-2-amine
CID 11009853
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
CID 67048234
3-amino-1-[3-(trifluoromethyl)phenyl]pentan-1-ol
CID 81463154
(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine?
The IUPAC name of 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine (CID 106225701) is 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine.
What is the SMILES notation for 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine?
The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine is CCC(N)C#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine?
The InChIKey is QECGHYGQSYCKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N/c1-2-11(16)7-6-9-4-3-5-10(8-9)12(13,14)15/h3-5,8,11H,2,16H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine?
1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine has a molecular weight of 227.23 g/mol, XLogP of 2.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)phenyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).