2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline

C14H10ClF4NS — CID 54086205

IUPAC2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1CCl
InChIInChI=1S/C14H10ClF4NS/c15-7-8-5-10(16)2-4-12(8)21-13-3-1-9(6-11(13)20)14(17,18)19/h1-6H,7,20H2
InChIKeyMQQLBDCVROZPTB-UHFFFAOYSA-N
MW335.75 g/mol
LogP5.32
Rot. Bonds3

About 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline

2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline (PubChem CID 54086205) has the molecular formula C14H10ClF4NS and a molecular weight of 335.75 g/mol. Its IUPAC name is 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline
PubChem CID54086205
Molecular FormulaC14H10ClF4NS
Molecular Weight335.75 g/mol
Exact Mass335.02
IUPAC Name2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline
SMILESNc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1CCl
InChIInChI=1S/C14H10ClF4NS/c15-7-8-5-10(16)2-4-12(8)21-13-3-1-9(6-11(13)20)14(17,18)19/h1-6H,7,20H2
InChIKeyMQQLBDCVROZPTB-UHFFFAOYSA-N
XLogP5.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.75
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline?
The IUPAC name of 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline (CID 54086205) is 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline is Nc1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1CCl.
What is the InChIKey of 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline?
The InChIKey is MQQLBDCVROZPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF4NS/c15-7-8-5-10(16)2-4-12(8)21-13-3-1-9(6-11(13)20)14(17,18)19/h1-6H,7,20H2.
What are the key properties of 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline?
2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline has a molecular weight of 335.75 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(chloromethyl)-4-fluorophenyl]sulfanyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 54086205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).