(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine

C16H12F3NS — CID 81115142

IUPAC(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3ccc(F)cc3s2)c(F)cc1F
InChIInChI=1S/C16H12F3NS/c1-8-4-11(13(19)7-12(8)18)16(20)15-5-9-2-3-10(17)6-14(9)21-15/h2-7,16H,20H2,1H3
InChIKeyCXNYVLPQHHJSHF-UHFFFAOYSA-N
MW307.34 g/mol
LogP4.68
Rot. Bonds2

About (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine

(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine (PubChem CID 81115142) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
PubChem CID81115142
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
SMILESCc1cc(C(N)c2cc3ccc(F)cc3s2)c(F)cc1F
InChIInChI=1S/C16H12F3NS/c1-8-4-11(13(19)7-12(8)18)16(20)15-5-9-2-3-10(17)6-14(9)21-15/h2-7,16H,20H2,1H3
InChIKeyCXNYVLPQHHJSHF-UHFFFAOYSA-N
XLogP4.68
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6-fluoro-1-benzothiophen-2-yl)-(2,4,5-trimethylphenyl)methanamine
CID 104990499
(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanol
CID 81105622
(2,3-difluoro-4-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 107515550
(4-bromo-2,5-dimethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81115671
(6-fluoro-1-benzothiophen-2-yl)-(4-methyl-3-pyridinyl)methanamine
CID 105006430
(6-fluoro-1-benzothiophen-2-yl)-(2,4,6-trifluorophenyl)methanamine
CID 81115335
(4,5-dibromothiophen-2-yl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 80536104
(4-ethylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine
CID 81104853
1-(6-fluoro-1-benzothiophen-2-yl)propan-1-amine
CID 114979546
(2-chloro-5-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 105397363
(2-bromo-5-fluorophenyl)-(2,4-difluoro-5-methylphenyl)methanamine
CID 79725047
2-(2,6-dimethylphenyl)-1-(6-fluoro-1-benzothiophen-2-yl)ethanamine
CID 105024539

Frequently Asked Questions

What is the IUPAC name of (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine (CID 81115142) is (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine is Cc1cc(C(N)c2cc3ccc(F)cc3s2)c(F)cc1F.
What is the InChIKey of (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
The InChIKey is CXNYVLPQHHJSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c1-8-4-11(13(19)7-12(8)18)16(20)15-5-9-2-3-10(17)6-14(9)21-15/h2-7,16H,20H2,1H3.
What are the key properties of (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine?
(2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine has a molecular weight of 307.34 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluoro-5-methylphenyl)-(6-fluoro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 81115142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).