4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine

C13H17BrF3N — CID 102289022

IUPAC4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine
SMILESCc1ccc(CCNC(CCBr)C(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3N/c1-10-2-4-11(5-3-10)7-9-18-12(6-8-14)13(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyPYSISKGQIWVBCG-UHFFFAOYSA-N
MW324.18 g/mol
LogP3.84
Rot. Bonds6

About 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine

4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine (PubChem CID 102289022) has the molecular formula C13H17BrF3N and a molecular weight of 324.18 g/mol. Its IUPAC name is 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine
PubChem CID102289022
Molecular FormulaC13H17BrF3N
Molecular Weight324.18 g/mol
Exact Mass323.05
IUPAC Name4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine
SMILESCc1ccc(CCNC(CCBr)C(F)(F)F)cc1
InChIInChI=1S/C13H17BrF3N/c1-10-2-4-11(5-3-10)7-9-18-12(6-8-14)13(15,16)17/h2-5,12,18H,6-9H2,1H3
InChIKeyPYSISKGQIWVBCG-UHFFFAOYSA-N
XLogP3.84
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 53.84
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-1,1,1-trifluoro-N-(2-phenylethyl)butan-2-amine
CID 121001406
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine
CID 11816793
1,1,1-trifluoro-4-(4-methylphenyl)butan-2-amine;hydrochloride
CID 117047046
N-(1-bromo-4,4-dimethylpentan-3-yl)-2-(4-methylphenyl)acetamide
CID 106356267
N-[2-(4-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 43096156
(2R)-1-methoxy-N-[2-(4-methylphenyl)ethyl]propan-2-amine
CID 97074820
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
3-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62505693
3-methyl-3-N-[2-(4-methylphenyl)ethyl]butane-1,3-diamine
CID 115134895
2-methyl-N-[2-(4-methylphenyl)ethyl]propan-1-amine
CID 60983758

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine?
The IUPAC name of 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine (CID 102289022) is 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine.
What is the SMILES notation for 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine?
The canonical SMILES for 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine is Cc1ccc(CCNC(CCBr)C(F)(F)F)cc1.
What is the InChIKey of 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine?
The InChIKey is PYSISKGQIWVBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N/c1-10-2-4-11(5-3-10)7-9-18-12(6-8-14)13(15,16)17/h2-5,12,18H,6-9H2,1H3.
What are the key properties of 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine?
4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine has a molecular weight of 324.18 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,1,1-trifluoro-N-[2-(4-methylphenyl)ethyl]butan-2-amine is sourced from PubChem (CID 102289022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).