3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine

C11H13F4N — CID 63226166

IUPAC3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCc1cc(CNCCC(F)(F)F)ccc1F
InChIInChI=1S/C11H13F4N/c1-8-6-9(2-3-10(8)12)7-16-5-4-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyFXZOEKBJVMPPNM-UHFFFAOYSA-N
MW235.22 g/mol
LogP3.18
Rot. Bonds4

About 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine

3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine (PubChem CID 63226166) has the molecular formula C11H13F4N and a molecular weight of 235.22 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
PubChem CID63226166
Molecular FormulaC11H13F4N
Molecular Weight235.22 g/mol
Exact Mass235.10
IUPAC Name3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
SMILESCc1cc(CNCCC(F)(F)F)ccc1F
InChIInChI=1S/C11H13F4N/c1-8-6-9(2-3-10(8)12)7-16-5-4-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3
InChIKeyFXZOEKBJVMPPNM-UHFFFAOYSA-N
XLogP3.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 53.18
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

2,2,2-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]ethanamine
CID 62120717
N'-[(4-fluoro-3-methylphenyl)methyl]-2,2-dimethylbutane-1,4-diamine
CID 115204862
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
2-fluoro-4-[(3,3,3-trifluoropropylamino)methyl]benzoic acid
CID 106700026
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
N-[(4-fluoro-3-methylphenyl)methyl]-2-prop-2-enylsulfanylethanamine
CID 103647661
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine?
The IUPAC name of 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine (CID 63226166) is 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine is Cc1cc(CNCCC(F)(F)F)ccc1F.
What is the InChIKey of 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine?
The InChIKey is FXZOEKBJVMPPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4N/c1-8-6-9(2-3-10(8)12)7-16-5-4-11(13,14)15/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine?
3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine has a molecular weight of 235.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 63226166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).