N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine

C12H15ClF3N — CID 71041289

IUPACN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3
InChIKeyUJHXDAAGVLQLPO-UHFFFAOYSA-N
MW265.71 g/mol
LogP4.25
Rot. Bonds5

About N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine

N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine (PubChem CID 71041289) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine
PubChem CID71041289
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC NameN-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine
SMILESCCCCNCc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3
InChIKeyUJHXDAAGVLQLPO-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 54.25
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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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The IUPAC name of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine (CID 71041289) is N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine is CCCCNCc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine?
The InChIKey is UJHXDAAGVLQLPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-2-3-6-17-8-9-4-5-10(13)7-11(9)12(14,15)16/h4-5,7,17H,2-3,6,8H2,1H3.
What are the key properties of N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine?
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine has a molecular weight of 265.71 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine is sourced from PubChem (CID 71041289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).