3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline

C9H9Cl3FN — CID 156531103

IUPAC3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
SMILESCC(C)c1c(N)c(F)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl3FN/c1-3(2)4-5(10)6(11)7(12)8(13)9(4)14/h3H,14H2,1-2H3
InChIKeyKGHCSLBBQTZLNC-UHFFFAOYSA-N
MW256.53 g/mol
LogP4.49
Rot. Bonds1

About 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline

3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline (PubChem CID 156531103) has the molecular formula C9H9Cl3FN and a molecular weight of 256.53 g/mol. Its IUPAC name is 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline.

Molecular Properties

Compound Name3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
PubChem CID156531103
Molecular FormulaC9H9Cl3FN
Molecular Weight256.53 g/mol
Exact Mass254.98
IUPAC Name3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
SMILESCC(C)c1c(N)c(F)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H9Cl3FN/c1-3(2)4-5(10)6(11)7(12)8(13)9(4)14/h3H,14H2,1-2H3
InChIKeyKGHCSLBBQTZLNC-UHFFFAOYSA-N
XLogP4.49
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.53
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
3-chloro-2,4,5-trifluoro-6-propan-2-ylaniline
CID 156531072
2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
CID 156531013
2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
CID 156531002
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286
2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
CID 156531016
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929
1,3-dichloro-2,4,5-trifluoro-6-propan-2-ylbenzene
CID 170123735
4-chloro-5-methyl-3-propan-2-ylbenzene-1,2-diamine
CID 121227401
1-(2,3,4,5,6-pentachlorophenyl)ethanamine
CID 14507644
4-chloro-2,3,5-trifluoro-6-propan-2-ylphenol;5-chloro-2,3,4-trifluoro-6-propan-2-ylphenol;2,3-dichloro-4,5-difluoro-6-propan-2-ylphenol;3,4-dichloro-2,5-difluoro-6-propan-2-ylphenol;4,5-dichloro-2,3-difluoro-6-propan-2-ylphenol;2,3,4,5-tetrachloro-6-propan-2-ylphenol;2,3,4,5-tetrafluoro-6-propan-2-ylphenol;2,3,4-trichloro-5-fluoro-6-propan-2-ylphenol;2,3,5-trichloro-4-fluoro-6-propan-2-ylphenol;3,4,5-trichloro-2-fluoro-6-propan-2-ylphenol
CID 163970863

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline?
The IUPAC name of 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline (CID 156531103) is 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline.
What is the SMILES notation for 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline?
The canonical SMILES for 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline is CC(C)c1c(N)c(F)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline?
The InChIKey is KGHCSLBBQTZLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9Cl3FN/c1-3(2)4-5(10)6(11)7(12)8(13)9(4)14/h3H,14H2,1-2H3.
What are the key properties of 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline?
3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline has a molecular weight of 256.53 g/mol, XLogP of 4.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline is sourced from PubChem (CID 156531103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).