2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline

C9H9ClF3N — CID 156531002

IUPAC2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
SMILESCC(C)c1c(F)c(F)c(F)c(N)c1Cl
InChIInChI=1S/C9H9ClF3N/c1-3(2)4-5(10)9(14)8(13)7(12)6(4)11/h3H,14H2,1-2H3
InChIKeyLOJOUTOQCWNFDP-UHFFFAOYSA-N
MW223.62 g/mol
LogP3.46
Rot. Bonds1

About 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline

2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline (PubChem CID 156531002) has the molecular formula C9H9ClF3N and a molecular weight of 223.62 g/mol. Its IUPAC name is 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline.

Molecular Properties

Compound Name2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
PubChem CID156531002
Molecular FormulaC9H9ClF3N
Molecular Weight223.62 g/mol
Exact Mass223.04
IUPAC Name2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline
SMILESCC(C)c1c(F)c(F)c(F)c(N)c1Cl
InChIInChI=1S/C9H9ClF3N/c1-3(2)4-5(10)9(14)8(13)7(12)6(4)11/h3H,14H2,1-2H3
InChIKeyLOJOUTOQCWNFDP-UHFFFAOYSA-N
XLogP3.46
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.62
LogP ≤ 53.46
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

2,4-dichloro-3,6-difluoro-5-propan-2-ylaniline
CID 156531013
2-chloro-5,6-difluoro-3-propan-2-yl-4-(trifluoromethyl)aniline
CID 170422929
3-chloro-2,4,5-trifluoro-6-propan-2-ylaniline
CID 156531072
1,3-dichloro-2,4,5-trifluoro-6-propan-2-ylbenzene
CID 170123735
3,4,5-trichloro-2-fluoro-6-propan-2-ylaniline
CID 156531103
1,2,3,4-tetrafluoro-5,6-di(propan-2-yl)benzene
CID 150741990
1,3-dichloro-2,4,6-trifluoro-5-propan-2-ylbenzene
CID 170123757
3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
1,2,3,4,5,6,7-heptafluoro-8-propan-2-ylnaphthalene
CID 177120385
2,3,4-trichloro-6-fluoro-5-propan-2-ylphenol
CID 156531016
1-(4-chloro-2,3,5,6-tetrafluorophenyl)ethanamine
CID 117110993
1,2,5-trichloro-3-fluoro-4-methyl-6-propan-2-ylbenzene
CID 167303286

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline?
The IUPAC name of 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline (CID 156531002) is 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline.
What is the SMILES notation for 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline?
The canonical SMILES for 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline is CC(C)c1c(F)c(F)c(F)c(N)c1Cl.
What is the InChIKey of 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline?
The InChIKey is LOJOUTOQCWNFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3N/c1-3(2)4-5(10)9(14)8(13)7(12)6(4)11/h3H,14H2,1-2H3.
What are the key properties of 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline?
2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline has a molecular weight of 223.62 g/mol, XLogP of 3.46, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5,6-trifluoro-3-propan-2-ylaniline is sourced from PubChem (CID 156531002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).