4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

C14H12F3NOS — CID 43299438

IUPAC4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-1-10(2-6-12)9-20-13-7-3-11(18)4-8-13/h1-8H,9,18H2
InChIKeyPBKSPEYJKHLFKC-UHFFFAOYSA-N
MW299.32 g/mol
LogP4.46
Rot. Bonds4

About 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline

4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (PubChem CID 43299438) has the molecular formula C14H12F3NOS and a molecular weight of 299.32 g/mol. Its IUPAC name is 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.

Molecular Properties

Compound Name4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
PubChem CID43299438
Molecular FormulaC14H12F3NOS
Molecular Weight299.32 g/mol
Exact Mass299.06
IUPAC Name4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline
SMILESNc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-1-10(2-6-12)9-20-13-7-3-11(18)4-8-13/h1-8H,9,18H2
InChIKeyPBKSPEYJKHLFKC-UHFFFAOYSA-N
XLogP4.46
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-Methoxyphenyl)-2-nitroethyl]sulfanylaniline
CID 2826416
4-[4-(Trifluoromethoxy)phenyl]sulfanylaniline
CID 58007791
4-[(4-Methoxyphenyl)sulfanyl]aniline
CID 12337978
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)aniline
CID 162623276
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)aniline
CID 162623278
2-(4-Methoxybenzylthio)aniline
CID 12770209
2-[(1R)-1-(3-methoxyphenyl)prop-2-enyl]sulfanylaniline
CID 102460533
3-Methyl-4-(4-((trifluoromethyl)thio)phenoxy)aniline
CID 13535445
2-Fluoro-4-(4'-methoxybenzylmercapto)nitrobenzene
CID 18333609
2-Fluoro-4-(4'-methoxybenzylmercapto)aniline
CID 18333615
5-[4-(Trifluoromethoxy)phenyl]thiophen-2-amine
CID 19014313
N-[(2-Methylphenyl)sulfanyl]-4-(trifluoromethoxy)aniline
CID 20429527

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The IUPAC name of 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline (CID 43299438) is 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline.
What is the SMILES notation for 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The canonical SMILES for 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is Nc1ccc(SCc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
The InChIKey is PBKSPEYJKHLFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NOS/c15-14(16,17)19-12-5-1-10(2-6-12)9-20-13-7-3-11(18)4-8-13/h1-8H,9,18H2.
What are the key properties of 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline?
4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline has a molecular weight of 299.32 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]aniline is sourced from PubChem (CID 43299438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).