3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

C12H16F3N — CID 62505693

IUPAC3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1ccc(CCCNCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N/c1-10-4-6-11(7-5-10)3-2-8-16-9-12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyKSWWESZGWXIWJF-UHFFFAOYSA-N
MW231.26 g/mol
LogP3.08
Rot. Bonds5

About 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine

3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 62505693) has the molecular formula C12H16F3N and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID62505693
Molecular FormulaC12H16F3N
Molecular Weight231.26 g/mol
Exact Mass231.12
IUPAC Name3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCc1ccc(CCCNCC(F)(F)F)cc1
InChIInChI=1S/C12H16F3N/c1-10-4-6-11(7-5-10)3-2-8-16-9-12(13,14)15/h4-7,16H,2-3,8-9H2,1H3
InChIKeyKSWWESZGWXIWJF-UHFFFAOYSA-N
XLogP3.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N'-[3-(4-methylphenyl)propyl]-N-propylpropane-1,3-diamine
CID 113410199
N'-methyl-N'-[(4-methylphenyl)methyl]-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 62574152
N-methyl-3-(4-methylphenyl)propan-1-amine
CID 10953856
N',N'-diethyl-N-[3-(4-methylphenyl)propyl]ethane-1,2-diamine
CID 113406144
1-methyl-4-[2-[4-[4-(4-methylphenyl)butyl]phenyl]ethyl]benzene
CID 4174966
3-(5-tert-butyl-3-pyridinyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 160820671
3-chloro-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 115215788
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688
N-[2-(4-methylphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790228
5-(4-methylphenyl)-N-prop-2-ynylpentan-1-amine
CID 123635009
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
N-(2-methoxyethyl)-5-(4-methylphenyl)pentan-1-amine
CID 65300901

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 62505693) is 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is Cc1ccc(CCCNCC(F)(F)F)cc1.
What is the InChIKey of 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is KSWWESZGWXIWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N/c1-10-4-6-11(7-5-10)3-2-8-16-9-12(13,14)15/h4-7,16H,2-3,8-9H2,1H3.
What are the key properties of 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine?
3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 231.26 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 62505693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).