4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile

C12H7Br2FN2S — CID 102836936

IUPAC4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H7Br2FN2S/c13-9-4-8(18-12(9)14)6-17-11-2-1-7(5-16)3-10(11)15/h1-4,17H,6H2
InChIKeyIKWAVRPBYZYEEH-UHFFFAOYSA-N
MW390.08 g/mol
LogP4.90
Rot. Bonds3

About 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile

4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile (PubChem CID 102836936) has the molecular formula C12H7Br2FN2S and a molecular weight of 390.08 g/mol. Its IUPAC name is 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
PubChem CID102836936
Molecular FormulaC12H7Br2FN2S
Molecular Weight390.08 g/mol
Exact Mass387.87
IUPAC Name4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cc(Br)c(Br)s2)c(F)c1
InChIInChI=1S/C12H7Br2FN2S/c13-9-4-8(18-12(9)14)6-17-11-2-1-7(5-16)3-10(11)15/h1-4,17H,6H2
InChIKeyIKWAVRPBYZYEEH-UHFFFAOYSA-N
XLogP4.90
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.08
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-bromothiophen-2-yl)methylamino]-3-fluorobenzonitrile
CID 78916140
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 102832314
methyl 2-[5-[(4-cyano-2-fluoroanilino)methyl]thiophen-2-yl]acetate
CID 82886294
4-[(5-bromo-2,4-difluoroanilino)methyl]-3-fluorobenzonitrile
CID 102847201
3-bromo-4-[(3-bromo-4-fluorophenyl)methylamino]benzonitrile
CID 43722823
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
4-[(3-bromo-4-methoxyphenyl)methylamino]-3-fluorobenzonitrile
CID 78916209
4-[(4-bromo-2-fluoroanilino)methyl]-3,5-difluorobenzonitrile
CID 107037497
4-bromo-N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoroaniline
CID 102830284
4-chloro-N-[(4,5-dibromothiophen-2-yl)methyl]-2-iodoaniline
CID 107632436
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
5-[(4,5-dibromothiophen-2-yl)methylamino]-2,4-difluorobenzoic acid
CID 102833620

Frequently Asked Questions

What is the IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The IUPAC name of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile (CID 102836936) is 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The canonical SMILES for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile is N#Cc1ccc(NCc2cc(Br)c(Br)s2)c(F)c1.
What is the InChIKey of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
The InChIKey is IKWAVRPBYZYEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Br2FN2S/c13-9-4-8(18-12(9)14)6-17-11-2-1-7(5-16)3-10(11)15/h1-4,17H,6H2.
What are the key properties of 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile?
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile has a molecular weight of 390.08 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,5-dibromothiophen-2-yl)methylamino]-3-fluorobenzonitrile is sourced from PubChem (CID 102836936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).