3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine

C11H9F4N — CID 107289500

IUPAC3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H9F4N/c1-16-6-2-3-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,6H2,1H3
InChIKeyRCZHSGYHNUYHSH-UHFFFAOYSA-N
MW231.19 g/mol
LogP2.42
Rot. Bonds1

About 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine

3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine (PubChem CID 107289500) has the molecular formula C11H9F4N and a molecular weight of 231.19 g/mol. Its IUPAC name is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
PubChem CID107289500
Molecular FormulaC11H9F4N
Molecular Weight231.19 g/mol
Exact Mass231.07
IUPAC Name3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine
SMILESCNCC#Cc1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C11H9F4N/c1-16-6-2-3-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,6H2,1H3
InChIKeyRCZHSGYHNUYHSH-UHFFFAOYSA-N
XLogP2.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.19
LogP ≤ 52.42
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

ethyl 4-[3-fluoro-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170471763
N-methyl-4-[4-methyl-3-(trifluoromethyl)phenyl]but-3-yn-1-amine
CID 170464790
3-(3,4-dimethylphenyl)-N-methylprop-2-yn-1-amine
CID 114497818
ethane;1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 142344458
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propylphenanthrene
CID 22045572
3-fluoro-N-methyl-4-(trifluoromethyl)aniline;hydrochloride
CID 155973042
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9,10-dihydrophenanthrene
CID 22044552
2-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethynyl]-7-propyl-9H-fluorene
CID 22045166
N-methyl-3-[4-(trifluoromethyl)-3-pyridinyl]prop-2-yn-1-amine
CID 102708608
4-(5-chloropent-1-ynyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 107289490
methyl 4-[3-amino-4-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470102
N-methyl-3-(4-propan-2-ylphenyl)prop-2-yn-1-amine
CID 114497839

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine?
The IUPAC name of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine (CID 107289500) is 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine.
What is the SMILES notation for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine?
The canonical SMILES for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine is CNCC#Cc1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine?
The InChIKey is RCZHSGYHNUYHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N/c1-16-6-2-3-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,6H2,1H3.
What are the key properties of 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine?
3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine has a molecular weight of 231.19 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylprop-2-yn-1-amine is sourced from PubChem (CID 107289500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).