2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

C15H21BrF3NS — CID 116617660

IUPAC2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C15H21BrF3NS/c1-11(2)20-10-13(6-7-21-15(17,18)19)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,20H,6-8,10H2,1-2H3
InChIKeyOPDWUBDQBGZQIR-UHFFFAOYSA-N
MW384.31 g/mol
LogP5.25
Rot. Bonds8

About 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine

2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617660) has the molecular formula C15H21BrF3NS and a molecular weight of 384.31 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617660
Molecular FormulaC15H21BrF3NS
Molecular Weight384.31 g/mol
Exact Mass383.05
IUPAC Name2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCC(C)NCC(CCSC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C15H21BrF3NS/c1-11(2)20-10-13(6-7-21-15(17,18)19)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,20H,6-8,10H2,1-2H3
InChIKeyOPDWUBDQBGZQIR-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.31
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617658
2-[(4-chlorophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617633
2-[(3-bromophenyl)methyl]-N-propan-2-yl-3-trimethylsilylpropan-1-amine
CID 106323271
2-[(3-bromophenyl)methyl]-4-methyl-N-propan-2-ylhexan-1-amine
CID 63522112
N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
CID 116617646
2-(4-bromophenyl)-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617842
2-[(3-bromophenyl)methyl]-N-tert-butylpentan-1-amine
CID 63496756
(1S)-1-(3-bromophenyl)-N-[2-(trifluoromethylsulfanyl)ethyl]ethanamine
CID 104891274
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
2-[(3-chlorophenyl)methyl]-5-methyl-N-propan-2-ylhexan-1-amine
CID 63523534
2-[(3-chlorophenyl)methyl]-N-propan-2-ylpentan-1-amine
CID 62529325
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617660) is 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is CC(C)NCC(CCSC(F)(F)F)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is OPDWUBDQBGZQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF3NS/c1-11(2)20-10-13(6-7-21-15(17,18)19)8-12-4-3-5-14(16)9-12/h3-5,9,11,13,20H,6-8,10H2,1-2H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 384.31 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).