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

C14H19BrF3NS — CID 116617658

IUPAC2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrF3NS/c1-2-19-10-12(6-7-20-14(16,17)18)8-11-4-3-5-13(15)9-11/h3-5,9,12,19H,2,6-8,10H2,1H3
InChIKeyNHJISLOMUZRTNC-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.86
Rot. Bonds8

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

2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (PubChem CID 116617658) has the molecular formula C14H19BrF3NS and a molecular weight of 370.28 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
PubChem CID116617658
Molecular FormulaC14H19BrF3NS
Molecular Weight370.28 g/mol
Exact Mass369.04
IUPAC Name2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
SMILESCCNCC(CCSC(F)(F)F)Cc1cccc(Br)c1
InChIInChI=1S/C14H19BrF3NS/c1-2-19-10-12(6-7-20-14(16,17)18)8-11-4-3-5-13(15)9-11/h3-5,9,12,19H,2,6-8,10H2,1H3
InChIKeyNHJISLOMUZRTNC-UHFFFAOYSA-N
XLogP4.86
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl]-N-propan-2-yl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617660
3-(3-bromophenyl)-2-[(3-bromophenyl)methyl]-N-ethylpropan-1-amine
CID 63523539
2-[(3-bromophenyl)methyl]-N-ethylhexan-1-amine
CID 63523538
2-(3-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617873
2-[(3-bromophenyl)methyl]-N-ethyl-4-propan-2-yloxybutan-1-amine
CID 62514915
N-ethyl-2-[(2-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617665
2-[(3-bromophenyl)methyl]-N-ethyl-5-methylsulfonylpentan-1-amine
CID 63196166
2-[(3-bromophenyl)methyl]-N,4-diethyloctan-1-amine
CID 63522817
2-[(3-bromophenyl)methyl]-N-propylheptan-1-amine
CID 63521929
2-[(3-bromophenyl)methyl]-N-ethyl-3-methylbutan-1-amine
CID 62528161
N-[2-[(3-methylphenyl)methyl]-4-(trifluoromethylsulfanyl)butyl]cyclopropanamine
CID 116617646
2-(4-bromophenyl)-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine
CID 116617831

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The IUPAC name of 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine (CID 116617658) is 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is CCNCC(CCSC(F)(F)F)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
The InChIKey is NHJISLOMUZRTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF3NS/c1-2-19-10-12(6-7-20-14(16,17)18)8-11-4-3-5-13(15)9-11/h3-5,9,12,19H,2,6-8,10H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine?
2-[(3-bromophenyl)methyl]-N-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine has a molecular weight of 370.28 g/mol, XLogP of 4.86, 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-ethyl-4-(trifluoromethylsulfanyl)butan-1-amine is sourced from PubChem (CID 116617658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).