3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline

C14H9Cl5FN — CID 118807418

IUPAC3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline
SMILESCN(C)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C14H9Cl5FN/c1-21(2)6-3-4-7(8(20)5-6)9-10(15)12(17)14(19)13(18)11(9)16/h3-5H,1-2H3
InChIKeyPEPWTJBVGWMUGU-UHFFFAOYSA-N
MW387.50 g/mol
LogP6.83
Rot. Bonds2

About 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline

3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline (PubChem CID 118807418) has the molecular formula C14H9Cl5FN and a molecular weight of 387.50 g/mol. Its IUPAC name is 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline.

Molecular Properties

Compound Name3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline
PubChem CID118807418
Molecular FormulaC14H9Cl5FN
Molecular Weight387.50 g/mol
Exact Mass384.92
IUPAC Name3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline
SMILESCN(C)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1
InChIInChI=1S/C14H9Cl5FN/c1-21(2)6-3-4-7(8(20)5-6)9-10(15)12(17)14(19)13(18)11(9)16/h3-5H,1-2H3
InChIKeyPEPWTJBVGWMUGU-UHFFFAOYSA-N
XLogP6.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.50
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-2-fluorobenzenesulfonyl chloride
CID 139490972
3-chloro-N,N,4-trimethylaniline
CID 12637287
2-chloro-4-(dimethylamino)-6-fluorobenzaldehyde
CID 170904047
4-(2-fluoro-4-methylphenyl)-N,N-dimethylaniline
CID 166120430
3-fluoro-N,N-dimethyl-4-propan-2-ylaniline
CID 83381571
3-chloro-4-methanehydrazonoyl-N,N-dimethylaniline
CID 168531233
4-(aminomethyl)-3-fluoro-N,N-dimethylaniline
CID 83383786
4-[(E)-chloro(ethylidene)-λ4-sulfanyl]-3-fluoro-N,N-dimethylaniline
CID 163522015
4-(1-aminoethyl)-3-fluoro-N,N-dimethylaniline
CID 83383940
4-(dimethylamino)-2-fluoro-N,N-dimethylbenzamide
CID 126768746
4-(dimethylamino)-2,6-difluorobenzenesulfonyl chloride
CID 139490925
4-fluoro-3-(2,3,4,5,6-pentachlorophenyl)phenol
CID 134631237

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline?
The IUPAC name of 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline (CID 118807418) is 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline.
What is the SMILES notation for 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline?
The canonical SMILES for 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline is CN(C)c1ccc(-c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)c(F)c1.
What is the InChIKey of 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline?
The InChIKey is PEPWTJBVGWMUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl5FN/c1-21(2)6-3-4-7(8(20)5-6)9-10(15)12(17)14(19)13(18)11(9)16/h3-5H,1-2H3.
What are the key properties of 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline?
3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline has a molecular weight of 387.50 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N,N-dimethyl-4-(2,3,4,5,6-pentachlorophenyl)aniline is sourced from PubChem (CID 118807418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).