4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

C18H18FNS — CID 63477540

IUPAC4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1cc(NC(C)c2sc3ccccc3c2C)ccc1F
InChIInChI=1S/C18H18FNS/c1-11-10-14(8-9-16(11)19)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyVWYRUKYCPZGNKF-UHFFFAOYSA-N
MW299.41 g/mol
LogP5.83
Rot. Bonds3

About 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline

4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (PubChem CID 63477540) has the molecular formula C18H18FNS and a molecular weight of 299.41 g/mol. Its IUPAC name is 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
PubChem CID63477540
Molecular FormulaC18H18FNS
Molecular Weight299.41 g/mol
Exact Mass299.11
IUPAC Name4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
SMILESCc1cc(NC(C)c2sc3ccccc3c2C)ccc1F
InChIInChI=1S/C18H18FNS/c1-11-10-14(8-9-16(11)19)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3
InChIKeyVWYRUKYCPZGNKF-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.41
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[1-(3-methyl-1-benzothiophen-2-yl)ethylamino]phenol
CID 43790401
3-bromo-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43762871
4-bromo-3-chloro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107619151
4-chloro-2-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43766577
4-ethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43764320
2,4-dimethyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 43755746
2-bromo-6-fluoro-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107598212
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]hydroxylamine
CID 82684826
4-fluoro-3-methyl-N-[1-(5-methylthiophen-2-yl)ethyl]aniline
CID 62810732
2-chloro-5-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline
CID 107630952
(1R)-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]-1-phenylethanamine
CID 81351876
N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]but-3-yn-2-amine
CID 114415554

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The IUPAC name of 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline (CID 63477540) is 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The canonical SMILES for 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is Cc1cc(NC(C)c2sc3ccccc3c2C)ccc1F.
What is the InChIKey of 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
The InChIKey is VWYRUKYCPZGNKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNS/c1-11-10-14(8-9-16(11)19)20-13(3)18-12(2)15-6-4-5-7-17(15)21-18/h4-10,13,20H,1-3H3.
What are the key properties of 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline?
4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline has a molecular weight of 299.41 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-N-[1-(3-methyl-1-benzothiophen-2-yl)ethyl]aniline is sourced from PubChem (CID 63477540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).