4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine

C12H15ClF3N — CID 121001406

IUPAC4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
SMILESFC(F)(F)C(CCCl)NCCc1ccccc1
InChIInChI=1S/C12H15ClF3N/c13-8-6-11(12(14,15)16)17-9-7-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKeyZCULTFBCEMEFDF-UHFFFAOYSA-N
MW265.71 g/mol
LogP3.38
Rot. Bonds6

About 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine

4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine (PubChem CID 121001406) has the molecular formula C12H15ClF3N and a molecular weight of 265.71 g/mol. Its IUPAC name is 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine.

Molecular Properties

Compound Name4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
PubChem CID121001406
Molecular FormulaC12H15ClF3N
Molecular Weight265.71 g/mol
Exact Mass265.08
IUPAC Name4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
SMILESFC(F)(F)C(CCCl)NCCc1ccccc1
InChIInChI=1S/C12H15ClF3N/c13-8-6-11(12(14,15)16)17-9-7-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2
InChIKeyZCULTFBCEMEFDF-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.71
LogP ≤ 53.38
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

N-benzyl-4-chloro-1,1,1-trifluorobutan-2-amine
CID 121221476
4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine
CID 102289022
1-chloro-N-(2-phenylethyl)propan-2-amine
CID 65025735
1-N,1-N'-bis(2-phenylethyl)ethane-1,1-diamine
CID 141155075
1-chloro-4-methyl-N-(3-phenylpropyl)pentan-3-amine
CID 106353921
3-diethoxyphosphoryl-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
CID 15184969
N-benzyl-3-bromo-1,1,1-trifluoropropan-2-amine
CID 14965865
5-methyl-N-(2-phenylethyl)hexan-2-amine
CID 43178595
N-chloro-2-phenylethanamine
CID 18184165
(2R,3R)-3-(benzylamino)-1,1,1-trifluoro-5-phenylpentan-2-ol
CID 10591998
(2S)-4-phenyl-2-(2-phenylethylamino)butanoic acid
CID 141046981
N-benzyl-1-cyclopropyl-2,2,2-trifluoroethanamine
CID 121208219

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine?
The IUPAC name of 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine (CID 121001406) is 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine.
What is the SMILES notation for 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine?
The canonical SMILES for 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine is FC(F)(F)C(CCCl)NCCc1ccccc1.
What is the InChIKey of 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine?
The InChIKey is ZCULTFBCEMEFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3N/c13-8-6-11(12(14,15)16)17-9-7-10-4-2-1-3-5-10/h1-5,11,17H,6-9H2.
What are the key properties of 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine?
4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine has a molecular weight of 265.71 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine is sourced from PubChem (CID 121001406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).