(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol

C10H9F6NO — CID 124639302

IUPAC(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
SMILESCc1cc([C@](F)(C(O)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F6NO/c1-5-4-6(2-3-7(5)17)8(11,9(12,13)14)10(15,16)18/h2-4,18H,17H2,1H3/t8-/m1/s1
InChIKeyGDNUWUHLMHDORF-MRVPVSSYSA-N
MW273.18 g/mol
LogP2.89
Rot. Bonds2

About (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol

(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol (PubChem CID 124639302) has the molecular formula C10H9F6NO and a molecular weight of 273.18 g/mol. Its IUPAC name is (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
PubChem CID124639302
Molecular FormulaC10H9F6NO
Molecular Weight273.18 g/mol
Exact Mass273.06
IUPAC Name(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol
SMILESCc1cc([C@](F)(C(O)(F)F)C(F)(F)F)ccc1N
InChIInChI=1S/C10H9F6NO/c1-5-4-6(2-3-7(5)17)8(11,9(12,13)14)10(15,16)18/h2-4,18H,17H2,1H3/t8-/m1/s1
InChIKeyGDNUWUHLMHDORF-MRVPVSSYSA-N
XLogP2.89
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.18
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(4-Aminophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 577801
2-(2-Amino-5-methyl-phenyl)-1,1,1,3,3,3-hexafluoro-propan-2-ol
CID 320085
4-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-2-methylaniline
CID 9925543
4-[1,2,2,2-Tetrafluoro-1-(trifluoromethyl)ethyl]-2-(trifluoromethyl)benzenamine
CID 58297459
2-Ethyl-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
CID 9925985
2-(4-Amino-3,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 1275346
2-Amino-5-isopropylbenzotrifluoride
CID 2775223
Propyl-4 (trifluoromethyl) benzenamine
CID 19693832
2-[2-Amino-3-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-methylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 337226
2-(4-Amino-2,5-dimethylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 58543596
N-methyl-4-(a-hydroxyhexafluoroisopropyl)-o-toluidine
CID 129811447
N-ethyl-4-(a-hydroxyhexafluoroisopropyl)aniline
CID 129811512

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol?
The IUPAC name of (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol (CID 124639302) is (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol.
What is the SMILES notation for (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol?
The canonical SMILES for (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol is Cc1cc([C@](F)(C(O)(F)F)C(F)(F)F)ccc1N.
What is the InChIKey of (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol?
The InChIKey is GDNUWUHLMHDORF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H9F6NO/c1-5-4-6(2-3-7(5)17)8(11,9(12,13)14)10(15,16)18/h2-4,18H,17H2,1H3/t8-/m1/s1.
What are the key properties of (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol?
(2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol has a molecular weight of 273.18 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-amino-3-methylphenyl)-1,1,2,3,3,3-hexafluoropropan-1-ol is sourced from PubChem (CID 124639302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).