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

C12H15ClF3N — CID 83188266

IUPAC4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(CCCl)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15ClF3N/c1-9(6-7-13)17-8-10-2-4-11(5-3-10)12(14,15)16/h2-5,9,17H,6-8H2,1H3
InChIKeyFZRUMBZEWJYKNO-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.81
Rot. Bonds5

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

4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (PubChem CID 83188266) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.

Molecular Properties

Compound Name4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
PubChem CID83188266
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
SMILESCC(CCCl)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15ClF3N/c1-9(6-7-13)17-8-10-2-4-11(5-3-10)12(14,15)16/h2-5,9,17H,6-8H2,1H3
InChIKeyFZRUMBZEWJYKNO-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
2-[[4-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 43499702
4,4,4-trifluoro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 103776427
4-chloro-N-[(4-iodophenyl)methyl]butan-2-amine
CID 83186910
(2S)-N-benzyl-4-chlorobutan-2-amine
CID 10776031
N-benzyl-4-chlorobutan-2-amine
CID 85264317
2-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pentan-3-amine
CID 61468668
1-bromo-3-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine
CID 114009971
2-methoxy-4-[(3S)-3-[[4-(trifluoromethyl)phenyl]methylamino]butyl]phenol
CID 71277050
2-[[4-(trifluoromethyl)phenyl]methylamino]propane-1,3-diol
CID 65315346
N-[[4-(chloromethyl)phenyl]methyl]pentan-2-amine
CID 107887675
tert-butyl N-[2-[[4-(trifluoromethyl)phenyl]methylamino]propyl]carbamate
CID 103389858

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The IUPAC name of 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine (CID 83188266) is 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine.
What is the SMILES notation for 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The canonical SMILES for 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is CC(CCCl)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
The InChIKey is FZRUMBZEWJYKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c1-9(6-7-13)17-8-10-2-4-11(5-3-10)12(14,15)16/h2-5,9,17H,6-8H2,1H3.
What are the key properties of 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine?
4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine has a molecular weight of 265.71 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[4-(trifluoromethyl)phenyl]methyl]butan-2-amine is sourced from PubChem (CID 83188266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).