4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline

C14H11ClFNO2S — CID 43303463

IUPAC4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H11ClFNO2S/c15-10-3-8(4-12-14(10)19-7-18-12)6-20-13-2-1-9(17)5-11(13)16/h1-5H,6-7,17H2
InChIKeyVJLJBPQMWAUZEI-UHFFFAOYSA-N
MW311.76 g/mol
LogP4.08
Rot. Bonds3

About 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline

4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline (PubChem CID 43303463) has the molecular formula C14H11ClFNO2S and a molecular weight of 311.76 g/mol. Its IUPAC name is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline.

Molecular Properties

Compound Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
PubChem CID43303463
Molecular FormulaC14H11ClFNO2S
Molecular Weight311.76 g/mol
Exact Mass311.02
IUPAC Name4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline
SMILESNc1ccc(SCc2cc(Cl)c3c(c2)OCO3)c(F)c1
InChIInChI=1S/C14H11ClFNO2S/c15-10-3-8(4-12-14(10)19-7-18-12)6-20-13-2-1-9(17)5-11(13)16/h1-5H,6-7,17H2
InChIKeyVJLJBPQMWAUZEI-UHFFFAOYSA-N
XLogP4.08
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.76
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303504
(7-chloro-1,3-benzodioxol-5-yl)methyl carbamimidothioate
CID 36523236
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
4-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]-3-fluoroaniline
CID 116519558
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-N-[(4-fluorophenyl)methyl]propanamide
CID 46664240
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356
2-bromo-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-fluoroaniline
CID 43326536
4-chloro-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-fluoroaniline
CID 43721490
4-[(2,6-difluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 114930393
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidine
CID 18124011
2-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-4-ethyl-1H-pyrimidin-6-one
CID 154840845
4-(2-aminoethylsulfanyl)-3-fluoroaniline
CID 61320399

Frequently Asked Questions

What is the IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline?
The IUPAC name of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline (CID 43303463) is 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline.
What is the SMILES notation for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline?
The canonical SMILES for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline is Nc1ccc(SCc2cc(Cl)c3c(c2)OCO3)c(F)c1.
What is the InChIKey of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline?
The InChIKey is VJLJBPQMWAUZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO2S/c15-10-3-8(4-12-14(10)19-7-18-12)6-20-13-2-1-9(17)5-11(13)16/h1-5H,6-7,17H2.
What are the key properties of 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline?
4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline has a molecular weight of 311.76 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-chloro-1,3-benzodioxol-5-yl)methylsulfanyl]-3-fluoroaniline is sourced from PubChem (CID 43303463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).