1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

C13H17ClF3N — CID 104992924

IUPAC1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)ccc1C
InChIInChI=1S/C13H17ClF3N/c1-3-18-12(6-7-13(15,16)17)11-8-10(14)5-4-9(11)2/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyHVKVWTAXJJZMAT-UHFFFAOYSA-N
MW279.73 g/mol
LogP4.64
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine

1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (PubChem CID 104992924) has the molecular formula C13H17ClF3N and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
PubChem CID104992924
Molecular FormulaC13H17ClF3N
Molecular Weight279.73 g/mol
Exact Mass279.10
IUPAC Name1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
SMILESCCNC(CCC(F)(F)F)c1cc(Cl)ccc1C
InChIInChI=1S/C13H17ClF3N/c1-3-18-12(6-7-13(15,16)17)11-8-10(14)5-4-9(11)2/h4-5,8,12,18H,3,6-7H2,1-2H3
InChIKeyHVKVWTAXJJZMAT-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-chloro-2-methylphenyl)-N-ethylhexan-1-amine
CID 115837624
1-(5-chloro-2-methylphenyl)-N-ethylhex-5-en-1-amine
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1-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)-N-ethylethanamine
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1-(5-chloro-2-methylphenyl)-N-ethylbut-3-yn-1-amine
CID 114977880
1-(5-chloro-2-methylphenyl)-N-ethyl-2-(4-fluoro-2-methylphenyl)ethanamine
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2-(4-chloro-3-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 107891773
2-(2-chloro-5-fluorophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 102622916
1-(5-chloro-2-methylphenyl)-2-(2,3-difluorophenyl)-N-ethylethanamine
CID 82871396
1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331
1-(3-chloro-2-fluorophenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine
CID 64712462
1-(5-chloro-2-methylphenyl)-5-methyl-N-propylhexan-1-amine
CID 105028577
2-(2-bromophenyl)-1-(5-chloro-2-methylphenyl)-N-ethylethanamine
CID 115787466

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine (CID 104992924) is 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is CCNC(CCC(F)(F)F)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
The InChIKey is HVKVWTAXJJZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N/c1-3-18-12(6-7-13(15,16)17)11-8-10(14)5-4-9(11)2/h4-5,8,12,18H,3,6-7H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine?
1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine has a molecular weight of 279.73 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-N-ethyl-4,4,4-trifluorobutan-1-amine is sourced from PubChem (CID 104992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).