1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine

C11H8ClF8N — CID 107476243

IUPAC1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
SMILESCNC(c1cc(F)c(F)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8ClF8N/c1-21-8(9(10(15,16)17)11(18,19)20)4-2-6(13)7(14)3-5(4)12/h2-3,8-9,21H,1H3
InChIKeyGFZJMVURMPWJHO-UHFFFAOYSA-N
MW341.63 g/mol
LogP4.62
Rot. Bonds3

About 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine

1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine (PubChem CID 107476243) has the molecular formula C11H8ClF8N and a molecular weight of 341.63 g/mol. Its IUPAC name is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
PubChem CID107476243
Molecular FormulaC11H8ClF8N
Molecular Weight341.63 g/mol
Exact Mass341.02
IUPAC Name1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
SMILESCNC(c1cc(F)c(F)cc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H8ClF8N/c1-21-8(9(10(15,16)17)11(18,19)20)4-2-6(13)7(14)3-5(4)12/h2-3,8-9,21H,1H3
InChIKeyGFZJMVURMPWJHO-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.63
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-2,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309678
1-(4-bromo-2,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309676
1-(2-chloro-4-methoxyphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103309625
1-(2-chloro-4,5-difluorophenyl)-1-(2-chloro-4-fluorophenyl)-N-methylmethanamine
CID 107476209
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
1-(2,4-dichlorophenyl)-2,2,2-trifluoro-N-methylethanamine
CID 61271013
1-(3,5-dimethylphenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103311719
1-(4-chloro-1-methylpyrazol-5-yl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine
CID 103312325
1-(2-chloro-4,5-difluorophenyl)-2-ethyl-N-propylbutan-1-amine
CID 107476596
1-chloro-2-(1-chloro-2-methylpropyl)-4,5-difluorobenzene
CID 107477429
1-(2-chloro-4,5-difluorophenyl)-2,2,3,3-tetrafluoropropan-1-ol
CID 107477207
1-(4-chloro-2-fluorophenyl)-N-ethyl-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103312204

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The IUPAC name of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine (CID 107476243) is 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine is CNC(c1cc(F)c(F)cc1Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
The InChIKey is GFZJMVURMPWJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF8N/c1-21-8(9(10(15,16)17)11(18,19)20)4-2-6(13)7(14)3-5(4)12/h2-3,8-9,21H,1H3.
What are the key properties of 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine?
1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine has a molecular weight of 341.63 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,5-difluorophenyl)-3,3,3-trifluoro-N-methyl-2-(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 107476243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).