3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine

C11H13ClF3N — CID 132588716

IUPAC3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
SMILESCC(C)(c1ccccc1Cl)C(N)C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-10(2,9(16)11(13,14)15)7-5-3-4-6-8(7)12/h3-6,9H,16H2,1-2H3
InChIKeyVPXVKDAQJLNMIQ-UHFFFAOYSA-N
MW251.68 g/mol
LogP3.51
Rot. Bonds2

About 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine

3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine (PubChem CID 132588716) has the molecular formula C11H13ClF3N and a molecular weight of 251.68 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
PubChem CID132588716
Molecular FormulaC11H13ClF3N
Molecular Weight251.68 g/mol
Exact Mass251.07
IUPAC Name3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
SMILESCC(C)(c1ccccc1Cl)C(N)C(F)(F)F
InChIInChI=1S/C11H13ClF3N/c1-10(2,9(16)11(13,14)15)7-5-3-4-6-8(7)12/h3-6,9H,16H2,1-2H3
InChIKeyVPXVKDAQJLNMIQ-UHFFFAOYSA-N
XLogP3.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.68
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2,5-dichlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588763
3-(2-chlorophenyl)-3-fluorobutan-2-amine
CID 105454003
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-2-amine
CID 105469306
3-(3,4-dichlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588737
1-chloro-2-(trifluoromethyl)benzene
CID 161495124
1-chloro-2-[(2-chlorophenyl)-difluoromethyl]benzene
CID 22023801
1-chloro-2-(trifluoromethyl)benzene
CID 6921
3-(2-chlorophenyl)-3-fluoro-2-methylbutan-1-amine
CID 105469303
1-[bromo(difluoro)methyl]-2-chlorobenzene
CID 58133508
1-(1-bromo-2-fluoropropan-2-yl)-2-chlorobenzene
CID 53402375
3-(3,5-dichlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588757
2-(2-chlorophenyl)propan-2-ol
CID 12759846

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The IUPAC name of 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine (CID 132588716) is 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The canonical SMILES for 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine is CC(C)(c1ccccc1Cl)C(N)C(F)(F)F.
What is the InChIKey of 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
The InChIKey is VPXVKDAQJLNMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3N/c1-10(2,9(16)11(13,14)15)7-5-3-4-6-8(7)12/h3-6,9H,16H2,1-2H3.
What are the key properties of 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine?
3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine has a molecular weight of 251.68 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-1,1,1-trifluoro-3-methylbutan-2-amine is sourced from PubChem (CID 132588716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).