(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol

C11H12Cl2F3NO — CID 162547921

IUPAC(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol
SMILESNc1ccc(Cl)cc1[C@@](O)(CCCCl)C(F)(F)F
InChIInChI=1S/C11H12Cl2F3NO/c12-5-1-4-10(18,11(14,15)16)8-6-7(13)2-3-9(8)17/h2-3,6,18H,1,4-5,17H2/t10-/m0/s1
InChIKeyCZLZSOUPIGSAHH-JTQLQIEISA-N
MW302.12 g/mol
LogP3.69
Rot. Bonds4

About (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol

(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol (PubChem CID 162547921) has the molecular formula C11H12Cl2F3NO and a molecular weight of 302.12 g/mol. Its IUPAC name is (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol.

Molecular Properties

Compound Name(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol
PubChem CID162547921
Molecular FormulaC11H12Cl2F3NO
Molecular Weight302.12 g/mol
Exact Mass301.02
IUPAC Name(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol
SMILESNc1ccc(Cl)cc1[C@@](O)(CCCCl)C(F)(F)F
InChIInChI=1S/C11H12Cl2F3NO/c12-5-1-4-10(18,11(14,15)16)8-6-7(13)2-3-9(8)17/h2-3,6,18H,1,4-5,17H2/t10-/m0/s1
InChIKeyCZLZSOUPIGSAHH-JTQLQIEISA-N
XLogP3.69
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-(1,1-difluoroethyl)aniline
CID 123877907
tert-butyl N-[4-chloro-2-(1,1,1-trifluoro-2-hydroxyhexan-2-yl)phenyl]carbamate
CID 54166693
(2S)-2-amino-2-(2-amino-5-chlorophenyl)propan-1-ol
CID 130690062
2-(2,4-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83957607
1-(5-chloro-2-methylphenyl)-1-fluoropentan-1-ol
CID 59875248
3-amino-2-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 47002646
4-(2-amino-4-chlorophenoxy)-2-methylbutan-2-ol
CID 79360783
5-chloro-2-(3,3,3-trifluoropropoxy)aniline
CID 62056679
2-[4,5-diamino-8-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)naphthalen-1-yl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 87435160
4-amino-1,1,1-trifluoro-2-(2-fluorophenyl)butan-2-ol
CID 83919123
[4-chloro-2-(2,2,2-trifluoro-1,1-dihydroxyethyl)phenyl]azanium chloride
CID 10516696
4-chloro-2-(4,4,4-trifluorobutoxymethyl)aniline
CID 82789716

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol?
The IUPAC name of (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol (CID 162547921) is (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol.
What is the SMILES notation for (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol?
The canonical SMILES for (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol is Nc1ccc(Cl)cc1[C@@](O)(CCCCl)C(F)(F)F.
What is the InChIKey of (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol?
The InChIKey is CZLZSOUPIGSAHH-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12Cl2F3NO/c12-5-1-4-10(18,11(14,15)16)8-6-7(13)2-3-9(8)17/h2-3,6,18H,1,4-5,17H2/t10-/m0/s1.
What are the key properties of (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol?
(2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol has a molecular weight of 302.12 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-5-chlorophenyl)-5-chloro-1,1,1-trifluoropentan-2-ol is sourced from PubChem (CID 162547921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).