4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile

C14H15F3N2S — CID 115625277

IUPAC4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2S/c15-14(16,17)13-7-12(2-1-11(13)8-18)19-9-10-3-5-20-6-4-10/h1-2,7,10,19H,3-6,9H2
InChIKeyWNCNSSHKPRHSQG-UHFFFAOYSA-N
MW300.35 g/mol
LogP4.13
Rot. Bonds3

About 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile

4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 115625277) has the molecular formula C14H15F3N2S and a molecular weight of 300.35 g/mol. Its IUPAC name is 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID115625277
Molecular FormulaC14H15F3N2S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCC2CCSCC2)cc1C(F)(F)F
InChIInChI=1S/C14H15F3N2S/c15-14(16,17)13-7-12(2-1-11(13)8-18)19-9-10-3-5-20-6-4-10/h1-2,7,10,19H,3-6,9H2
InChIKeyWNCNSSHKPRHSQG-UHFFFAOYSA-N
XLogP4.13
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
4-(3-cyclopropylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 115637530
4-(3-cyclopentylpropylamino)-2-(trifluoromethyl)benzonitrile
CID 106011514
2-nitro-5-(thian-4-ylmethylamino)benzonitrile
CID 104843805
4-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 79098279
4-N-(thiolan-3-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107294910
4-(3,3-dimethylbutylamino)-2-(trifluoromethyl)benzonitrile
CID 65483961
4-(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 133399650
4-(3-aminopropylamino)-2-(trifluoromethyl)benzonitrile
CID 43138489
4-(3-methoxypropylamino)-2-(trifluoromethyl)benzonitrile
CID 43153340
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516
4-[(2-cyclopentyl-2-hydroxyethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 133306946

Frequently Asked Questions

What is the IUPAC name of 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile (CID 115625277) is 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCC2CCSCC2)cc1C(F)(F)F.
What is the InChIKey of 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is WNCNSSHKPRHSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2S/c15-14(16,17)13-7-12(2-1-11(13)8-18)19-9-10-3-5-20-6-4-10/h1-2,7,10,19H,3-6,9H2.
What are the key properties of 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile?
4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 300.35 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(thian-4-ylmethylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115625277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).