1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

C11H9ClF7N — CID 103312379

IUPAC1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESNC(Cc1cc(F)ccc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9ClF7N/c12-7-2-1-6(13)3-5(7)4-8(20)9(10(14,15)16)11(17,18)19/h1-3,8-9H,4,20H2
InChIKeyAWEZPMCQRCMEQK-UHFFFAOYSA-N
MW323.64 g/mol
LogP4.09
Rot. Bonds3

About 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine

1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (PubChem CID 103312379) has the molecular formula C11H9ClF7N and a molecular weight of 323.64 g/mol. Its IUPAC name is 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.

Molecular Properties

Compound Name1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
PubChem CID103312379
Molecular FormulaC11H9ClF7N
Molecular Weight323.64 g/mol
Exact Mass323.03
IUPAC Name1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
SMILESNC(Cc1cc(F)ccc1Cl)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H9ClF7N/c12-7-2-1-6(13)3-5(7)4-8(20)9(10(14,15)16)11(17,18)19/h1-3,8-9H,4,20H2
InChIKeyAWEZPMCQRCMEQK-UHFFFAOYSA-N
XLogP4.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.64
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(2,4-difluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103311785
3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 102619111
2-(2-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 102622579
2-(2-chloro-5-fluorophenyl)-1-(2,5-dichlorophenyl)ethanamine
CID 102622560
2-(2-chloro-5-fluorophenyl)-1-(2-chlorophenyl)ethanamine
CID 102618794
3-[(2-chloro-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 102616760
2-(2-chloro-5-fluorophenyl)-1-(4-chlorophenyl)ethanamine
CID 102618374
2-(2-chloro-5-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 102618763
1-(4-tert-butylphenyl)-2-(2-chloro-5-fluorophenyl)ethanamine
CID 102622505
1-(2-chloro-5-fluorophenyl)propan-2-ylhydrazine
CID 102623253
1-(2-chloro-5-fluorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 102619367
1-(2-chloro-5-fluorophenyl)-3-(2-methylphenyl)propan-2-amine
CID 102618765

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The IUPAC name of 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine (CID 103312379) is 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine.
What is the SMILES notation for 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The canonical SMILES for 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is NC(Cc1cc(F)ccc1Cl)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
The InChIKey is AWEZPMCQRCMEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF7N/c12-7-2-1-6(13)3-5(7)4-8(20)9(10(14,15)16)11(17,18)19/h1-3,8-9H,4,20H2.
What are the key properties of 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine?
1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine has a molecular weight of 323.64 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine is sourced from PubChem (CID 103312379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).