(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

C16H18FNS — CID 115852609

IUPAC(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCc1ccc(F)c(C(N)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C16H18FNS/c1-10-6-7-13(17)12(8-10)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3
InChIKeyKBRWLWMNVJQMCO-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.12
Rot. Bonds2

About (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine

(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (PubChem CID 115852609) has the molecular formula C16H18FNS and a molecular weight of 275.39 g/mol. Its IUPAC name is (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.

Molecular Properties

Compound Name(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
PubChem CID115852609
Molecular FormulaC16H18FNS
Molecular Weight275.39 g/mol
Exact Mass275.11
IUPAC Name(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
SMILESCc1ccc(F)c(C(N)c2cc3c(s2)CCCC3)c1
InChIInChI=1S/C16H18FNS/c1-10-6-7-13(17)12(8-10)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3
InChIKeyKBRWLWMNVJQMCO-UHFFFAOYSA-N
XLogP4.12
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-difluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 43384394
(2-chloro-4,5-difluorophenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107476054
(3,5-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 115797432
(4-fluoro-2,6-dimethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanamine
CID 106877226
2-[bromo-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63438098
2-[chloro-(2,4-difluoro-5-methylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 79730541
2-[chloro-(2,4-dimethylphenyl)methyl]-4,5,6,7-tetrahydro-1-benzothiophene
CID 63430519
(3-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanamine
CID 106647646
(2,5-difluorophenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 61099599
2-(2,5-dimethylphenyl)-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)ethanamine
CID 63527279
(3-chloro-4-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine
CID 107561932
6,7-dihydro-4H-thieno[3,2-c]thiopyran-2-yl-(2,4-dimethylphenyl)methanamine
CID 81261720

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The IUPAC name of (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine (CID 115852609) is (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine.
What is the SMILES notation for (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The canonical SMILES for (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is Cc1ccc(F)c(C(N)c2cc3c(s2)CCCC3)c1.
What is the InChIKey of (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
The InChIKey is KBRWLWMNVJQMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNS/c1-10-6-7-13(17)12(8-10)16(18)15-9-11-4-2-3-5-14(11)19-15/h6-9,16H,2-5,18H2,1H3.
What are the key properties of (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine?
(2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine has a molecular weight of 275.39 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-methylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanamine is sourced from PubChem (CID 115852609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).