N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline

C12H10BrClFNOS — CID 114262713

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
SMILESCOc1cc(F)cc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H10BrClFNOS/c1-17-9-3-7(15)2-8(4-9)16-6-10-5-11(13)12(14)18-10/h2-5,16H,6H2,1H3
InChIKeyDRRIGELBSVRIST-UHFFFAOYSA-N
MW350.64 g/mol
LogP4.92
Rot. Bonds4

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline (PubChem CID 114262713) has the molecular formula C12H10BrClFNOS and a molecular weight of 350.64 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
PubChem CID114262713
Molecular FormulaC12H10BrClFNOS
Molecular Weight350.64 g/mol
Exact Mass348.93
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline
SMILESCOc1cc(F)cc(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C12H10BrClFNOS/c1-17-9-3-7(15)2-8(4-9)16-6-10-5-11(13)12(14)18-10/h2-5,16H,6H2,1H3
InChIKeyDRRIGELBSVRIST-UHFFFAOYSA-N
XLogP4.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.64
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3,5-dichloro-4-fluoroaniline
CID 107572582
4-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoroaniline
CID 102836173
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-methylsulfanylaniline
CID 102830221
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]aniline
CID 102829948
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(difluoromethoxy)-4-methoxyaniline
CID 102833403
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-fluoro-2-iodoaniline
CID 102836448
6-bromo-N-[(4-bromo-5-chlorothiophen-2-yl)methyl]naphthalen-2-amine
CID 102836645
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-phenylaniline
CID 102832866
5-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-fluorobenzamide
CID 102832679
3-fluoro-5-methoxy-N-[(3-methylphenyl)methyl]aniline
CID 113256867

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline (CID 114262713) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline is COc1cc(F)cc(NCc2cc(Br)c(Cl)s2)c1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline?
The InChIKey is DRRIGELBSVRIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNOS/c1-17-9-3-7(15)2-8(4-9)16-6-10-5-11(13)12(14)18-10/h2-5,16H,6H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline has a molecular weight of 350.64 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-fluoro-5-methoxyaniline is sourced from PubChem (CID 114262713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).