3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline

C13H13ClFNS — CID 54977814

IUPAC3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
SMILESCc1cc(CNc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C13H13ClFNS/c1-8-5-10(9(2)17-8)7-16-11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3
InChIKeyPTIMRYSFKLHQMU-UHFFFAOYSA-N
MW269.77 g/mol
LogP4.77
Rot. Bonds3

About 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline

3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline (PubChem CID 54977814) has the molecular formula C13H13ClFNS and a molecular weight of 269.77 g/mol. Its IUPAC name is 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
PubChem CID54977814
Molecular FormulaC13H13ClFNS
Molecular Weight269.77 g/mol
Exact Mass269.04
IUPAC Name3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline
SMILESCc1cc(CNc2ccc(F)c(Cl)c2)c(C)s1
InChIInChI=1S/C13H13ClFNS/c1-8-5-10(9(2)17-8)7-16-11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3
InChIKeyPTIMRYSFKLHQMU-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.77
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 63422661
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-methylaniline
CID 63418316
1-(3-chloro-4-fluorophenyl)-N-[(2,5-dimethylthiophen-3-yl)methyl]methanamine
CID 62537761
2,4-dichloro-N-[(2,5-dimethylthiophen-3-yl)methyl]aniline
CID 55198626
3-chloro-N-[(2-chloro-5-fluorophenyl)methyl]-4-fluoroaniline
CID 102615901
3-chloro-N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-fluoroaniline
CID 83085930
3-chloro-N-[(5-chlorothiophen-2-yl)methyl]-4-fluoroaniline
CID 28878881
N-[(2,5-dimethylthiophen-3-yl)methyl]-3,5-dimethylaniline
CID 54977763
3-chloro-4-fluoro-N-[(3-methylthiophen-2-yl)methyl]aniline
CID 961610
3-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-4-methylaniline
CID 114841284
N-[(2,5-dimethylthiophen-3-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 63443500
N-[(5-chloro-2-fluorophenyl)methyl]-2-methyl-1,3-benzothiazol-6-amine
CID 114841659

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline (CID 54977814) is 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline is Cc1cc(CNc2ccc(F)c(Cl)c2)c(C)s1.
What is the InChIKey of 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline?
The InChIKey is PTIMRYSFKLHQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNS/c1-8-5-10(9(2)17-8)7-16-11-3-4-13(15)12(14)6-11/h3-6,16H,7H2,1-2H3.
What are the key properties of 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline?
3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline has a molecular weight of 269.77 g/mol, XLogP of 4.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2,5-dimethylthiophen-3-yl)methyl]-4-fluoroaniline is sourced from PubChem (CID 54977814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).