(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone

C18H17F6NO — CID 158988709

IUPAC(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)F)cc1.Cc1ccc([C@H](N)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3N.C9H7F3O/c2*1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8H,13H2,1H3;2-5H,1H3/t8-;/m0./s1
InChIKeyJPWWZUCYMDVROD-QRPNPIFTSA-N
MW377.33 g/mol
LogP5.30
Rot. Bonds2

About (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone

(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone (PubChem CID 158988709) has the molecular formula C18H17F6NO and a molecular weight of 377.33 g/mol. Its IUPAC name is (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
PubChem CID158988709
Molecular FormulaC18H17F6NO
Molecular Weight377.33 g/mol
Exact Mass377.12
IUPAC Name(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)(F)F)cc1.Cc1ccc([C@H](N)C(F)(F)F)cc1
InChIInChI=1S/C9H10F3N.C9H7F3O/c2*1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8H,13H2,1H3;2-5H,1H3/t8-;/m0./s1
InChIKeyJPWWZUCYMDVROD-QRPNPIFTSA-N
XLogP5.30
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.33
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine
CID 56971822
4-(1-amino-2,2,2-trifluoroethyl)-N-propan-2-ylbenzamide
CID 165486423
ethyl 2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanoate
CID 171866964
2,2,2-trifluoro-1-(4-prop-1-en-2-ylphenyl)ethanone
CID 45081112
2-chloro-2,2-difluoro-1-(4-methylphenyl)ethanone
CID 13240543
2,2-difluoro-3-(4-methylphenyl)-3-oxopropanenitrile
CID 102048810
2,3-dihydroxy-3-[4-(2,2,2-trifluoroacetyl)phenyl]propanamide
CID 171869028
(3S)-3-amino-2,2-difluoro-3-(4-methylphenyl)propan-1-ol;hydrochloride
CID 171250401
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]phenyl] acetate;hydrochloride
CID 171242944
(2R,4R)-2-amino-3,3-difluoro-4-hydroxy-4-(4-methylphenyl)butanoic acid
CID 58703528
(1S)-1-amino-2-methyl-1-(4-methylphenyl)propan-2-ol
CID 144598850
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858

Frequently Asked Questions

What is the IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone?
The IUPAC name of (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone (CID 158988709) is (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone.
What is the SMILES notation for (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone?
The canonical SMILES for (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(F)(F)F)cc1.Cc1ccc([C@H](N)C(F)(F)F)cc1.
What is the InChIKey of (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone?
The InChIKey is JPWWZUCYMDVROD-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H10F3N.C9H7F3O/c2*1-6-2-4-7(5-3-6)8(13)9(10,11)12/h2-5,8H,13H2,1H3;2-5H,1H3/t8-;/m0./s1.
What are the key properties of (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone?
(1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone has a molecular weight of 377.33 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2,2-trifluoro-1-(4-methylphenyl)ethanamine;2,2,2-trifluoro-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 158988709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).