N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

C14H13BrF3NOS — CID 60761159

IUPACN-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3NOS/c1-9(19-8-12-6-7-13(15)21-12)10-2-4-11(5-3-10)20-14(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyBVDFNUFCUFESSM-UHFFFAOYSA-N
MW380.23 g/mol
LogP5.26
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine

N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (PubChem CID 60761159) has the molecular formula C14H13BrF3NOS and a molecular weight of 380.23 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
PubChem CID60761159
Molecular FormulaC14H13BrF3NOS
Molecular Weight380.23 g/mol
Exact Mass378.99
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
SMILESCC(NCc1ccc(Br)s1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H13BrF3NOS/c1-9(19-8-12-6-7-13(15)21-12)10-2-4-11(5-3-10)20-14(16,17)18/h2-7,9,19H,8H2,1H3
InChIKeyBVDFNUFCUFESSM-UHFFFAOYSA-N
XLogP5.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.23
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-bromophenyl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 78921804
N-ethyl-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 24697408
2-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 43190379
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 103913010
2-methyl-3-methylsulfanyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]propan-1-amine
CID 63981698
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethoxy)phenyl]ethanamine
CID 43195719
(1R)-1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 81370537
1-(4-methoxyphenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 62048402
1-(1,3-benzodioxol-5-yl)-N-[(5-bromothiophen-2-yl)methyl]ethanamine
CID 43434017
1-(4-bromophenyl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
CID 60663960
4-methyl-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]pentan-1-amine
CID 63452559

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine (CID 60761159) is N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is CC(NCc1ccc(Br)s1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
The InChIKey is BVDFNUFCUFESSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3NOS/c1-9(19-8-12-6-7-13(15)21-12)10-2-4-11(5-3-10)20-14(16,17)18/h2-7,9,19H,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine?
N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine has a molecular weight of 380.23 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]ethanamine is sourced from PubChem (CID 60761159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).