N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine

C21H18FNS — CID 23593122

IUPACN-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine
SMILESCc1ccc2c(c1)sc1cc(N(C)c3ccc(C)c(F)c3)ccc12
InChIInChI=1S/C21H18FNS/c1-13-4-8-17-18-9-7-16(12-21(18)24-20(17)10-13)23(3)15-6-5-14(2)19(22)11-15/h4-12H,1-3H3
InChIKeyICLGHENKVHWREQ-UHFFFAOYSA-N
MW335.45 g/mol
LogP6.58
Rot. Bonds2

About N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine

N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine (PubChem CID 23593122) has the molecular formula C21H18FNS and a molecular weight of 335.45 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine
PubChem CID23593122
Molecular FormulaC21H18FNS
Molecular Weight335.45 g/mol
Exact Mass335.11
IUPAC NameN-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine
SMILESCc1ccc2c(c1)sc1cc(N(C)c3ccc(C)c(F)c3)ccc12
InChIInChI=1S/C21H18FNS/c1-13-4-8-17-18-9-7-16(12-21(18)24-20(17)10-13)23(3)15-6-5-14(2)19(22)11-15/h4-12H,1-3H3
InChIKeyICLGHENKVHWREQ-UHFFFAOYSA-N
XLogP6.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.45
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine (CID 23593122) is N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine is Cc1ccc2c(c1)sc1cc(N(C)c3ccc(C)c(F)c3)ccc12.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine?
The InChIKey is ICLGHENKVHWREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNS/c1-13-4-8-17-18-9-7-16(12-21(18)24-20(17)10-13)23(3)15-6-5-14(2)19(22)11-15/h4-12H,1-3H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine?
N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine has a molecular weight of 335.45 g/mol, XLogP of 6.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-N,7-dimethyldibenzothiophen-3-amine is sourced from PubChem (CID 23593122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).