N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline

C14H11BrF3NS — CID 129259950

IUPACN-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NC/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrF3NS/c15-13-8-7-12(20-13)2-1-9-19-11-5-3-10(4-6-11)14(16,17)18/h1-8,19H,9H2/b2-1+
InChIKeyDCNKSRUCMQEBNR-OWOJBTEDSA-N
MW362.21 g/mol
LogP5.65
Rot. Bonds4

About N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline

N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline (PubChem CID 129259950) has the molecular formula C14H11BrF3NS and a molecular weight of 362.21 g/mol. Its IUPAC name is N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline
PubChem CID129259950
Molecular FormulaC14H11BrF3NS
Molecular Weight362.21 g/mol
Exact Mass360.97
IUPAC NameN-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline
SMILESFC(F)(F)c1ccc(NC/C=C/c2ccc(Br)s2)cc1
InChIInChI=1S/C14H11BrF3NS/c15-13-8-7-12(20-13)2-1-9-19-11-5-3-10(4-6-11)14(16,17)18/h1-8,19H,9H2/b2-1+
InChIKeyDCNKSRUCMQEBNR-OWOJBTEDSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.21
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline (CID 129259950) is N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline is FC(F)(F)c1ccc(NC/C=C/c2ccc(Br)s2)cc1.
What is the InChIKey of N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline?
The InChIKey is DCNKSRUCMQEBNR-OWOJBTEDSA-N. The full InChI is InChI=1S/C14H11BrF3NS/c15-13-8-7-12(20-13)2-1-9-19-11-5-3-10(4-6-11)14(16,17)18/h1-8,19H,9H2/b2-1+.
What are the key properties of N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline?
N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline has a molecular weight of 362.21 g/mol, XLogP of 5.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(5-bromothiophen-2-yl)prop-2-enyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 129259950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).