2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline

C15H21F2NS — CID 106661548

IUPAC2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1ccccc1SC(F)F
InChIInChI=1S/C15H21F2NS/c1-10-8-15(2,3)9-12(10)18-11-6-4-5-7-13(11)19-14(16)17/h4-7,10,12,14,18H,8-9H2,1-3H3
InChIKeyFBLCAKDIXINGRB-UHFFFAOYSA-N
MW285.40 g/mol
LogP5.24
Rot. Bonds4

About 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline

2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline (PubChem CID 106661548) has the molecular formula C15H21F2NS and a molecular weight of 285.40 g/mol. Its IUPAC name is 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline.

Molecular Properties

Compound Name2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline
PubChem CID106661548
Molecular FormulaC15H21F2NS
Molecular Weight285.40 g/mol
Exact Mass285.14
IUPAC Name2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline
SMILESCC1CC(C)(C)CC1Nc1ccccc1SC(F)F
InChIInChI=1S/C15H21F2NS/c1-10-8-15(2,3)9-12(10)18-11-6-4-5-7-13(11)19-14(16)17/h4-7,10,12,14,18H,8-9H2,1-3H3
InChIKeyFBLCAKDIXINGRB-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.40
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661600
2-phenyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661522
N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661502
2-ethylsulfonyl-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662154
2-(pyrrolidin-1-ylmethyl)-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662123
2-(difluoromethylsulfanyl)-N-methylaniline
CID 28573572
2-fluoro-N-(2,4,4-trimethylcyclohexyl)aniline
CID 81320457
3-[2-(difluoromethylsulfanyl)anilino]pyrrolidine-2,5-dione
CID 43637781
5-bromo-2,4-difluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662857
2,3,5-trifluoro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106662479
6-chloro-2-methyl-N-(2,4,4-trimethylcyclopentyl)pyridin-3-amine
CID 114049361
4-bromo-2-chloro-N-(2,4,4-trimethylcyclopentyl)aniline
CID 106661766

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline?
The IUPAC name of 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline (CID 106661548) is 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline.
What is the SMILES notation for 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline?
The canonical SMILES for 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline is CC1CC(C)(C)CC1Nc1ccccc1SC(F)F.
What is the InChIKey of 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline?
The InChIKey is FBLCAKDIXINGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NS/c1-10-8-15(2,3)9-12(10)18-11-6-4-5-7-13(11)19-14(16)17/h4-7,10,12,14,18H,8-9H2,1-3H3.
What are the key properties of 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline?
2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline has a molecular weight of 285.40 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethylsulfanyl)-N-(2,4,4-trimethylcyclopentyl)aniline is sourced from PubChem (CID 106661548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).