2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine

C13H18ClF3N2 — CID 62978233

IUPAC2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine
SMILESCC(N)C(N(C)C(C)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C13H18ClF3N2/c1-8(18)12(13(15,16)17)19(3)9(2)10-6-4-5-7-11(10)14/h4-9,12H,18H2,1-3H3
InChIKeyYBEBTKRPAYDOLJ-UHFFFAOYSA-N
MW294.75 g/mol
LogP3.61
Rot. Bonds4

About 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine

2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine (PubChem CID 62978233) has the molecular formula C13H18ClF3N2 and a molecular weight of 294.75 g/mol. Its IUPAC name is 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine.

Molecular Properties

Compound Name2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine
PubChem CID62978233
Molecular FormulaC13H18ClF3N2
Molecular Weight294.75 g/mol
Exact Mass294.11
IUPAC Name2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine
SMILESCC(N)C(N(C)C(C)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C13H18ClF3N2/c1-8(18)12(13(15,16)17)19(3)9(2)10-6-4-5-7-11(10)14/h4-9,12H,18H2,1-3H3
InChIKeyYBEBTKRPAYDOLJ-UHFFFAOYSA-N
XLogP3.61
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-N-[1-(2-fluorophenyl)ethyl]-3-N,4,4-trimethylpentane-2,3-diamine
CID 62979298
1-(2-chlorophenyl)-1-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propan-2-amine
CID 102721671
1-N-[1-(2-chlorophenyl)ethyl]-1-N,2-dimethylbutane-1,3-diamine
CID 113416108
1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62985590
1-N-butyl-1-(2-chlorophenyl)-1-N-methylpropane-1,2-diamine
CID 55018949
N-[1-(2-chlorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62729337
2-amino-N-[1-(2-chlorophenyl)ethyl]-3,3,3-trifluoro-N,2-dimethylpropanamide
CID 79805138
N-(2-chloroethyl)-1-(2-chlorophenyl)-N-methylethanamine
CID 62984501
2-N-[1-(2-chlorophenyl)ethyl]-2-N-methyl-1-N-pentan-3-ylpropane-1,2-diamine
CID 63502805
3-[1-(2-chlorophenyl)ethyl-methylamino]butanethioamide
CID 62980396
1-(2-chlorophenyl)-N-ethyl-N-methylethanamine
CID 126986399
4-[(1R)-1-aminoethyl]-N-[1-(2-chlorophenyl)ethyl]-N-methylaniline
CID 78935522

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine?
The IUPAC name of 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine (CID 62978233) is 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine.
What is the SMILES notation for 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine?
The canonical SMILES for 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine is CC(N)C(N(C)C(C)c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine?
The InChIKey is YBEBTKRPAYDOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF3N2/c1-8(18)12(13(15,16)17)19(3)9(2)10-6-4-5-7-11(10)14/h4-9,12H,18H2,1-3H3.
What are the key properties of 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine?
2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine has a molecular weight of 294.75 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(2-chlorophenyl)ethyl]-1,1,1-trifluoro-2-N-methylbutane-2,3-diamine is sourced from PubChem (CID 62978233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).