(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

C15H23ClF3NO — CID 44532141

IUPAC(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H22F3NO.ClH/c1-5-14(3,4)19-10(2)13(20)11-6-8-12(9-7-11)15(16,17)18;/h6-10,13,19-20H,5H2,1-4H3;1H/t10-,13+;/m0./s1
InChIKeyOYGQOTPBONEFFW-SMDQHNSPSA-N
MW325.80 g/mol
LogP4.33
Rot. Bonds5

About (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride

(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (PubChem CID 44532141) has the molecular formula C15H23ClF3NO and a molecular weight of 325.80 g/mol. Its IUPAC name is (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
PubChem CID44532141
Molecular FormulaC15H23ClF3NO
Molecular Weight325.80 g/mol
Exact Mass325.14
IUPAC Name(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride
SMILESCCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C15H22F3NO.ClH/c1-5-14(3,4)19-10(2)13(20)11-6-8-12(9-7-11)15(16,17)18;/h6-10,13,19-20H,5H2,1-4H3;1H/t10-,13+;/m0./s1
InChIKeyOYGQOTPBONEFFW-SMDQHNSPSA-N
XLogP4.33
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

CID 7028
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CID 9294
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CID 65326
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CID 9581
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CID 62943
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CID 4930
CID 4930
CID 5032
CID 5032
CID 92920
CID 92920
CID 8648
CID 8648
CID 6433169
CID 6433169
CID 62946
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CID 913
CID 913

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The IUPAC name of (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride (CID 44532141) is (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride.
What is the SMILES notation for (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The canonical SMILES for (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is CCC(C)(C)N[C@@H](C)[C@@H](O)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
The InChIKey is OYGQOTPBONEFFW-SMDQHNSPSA-N. The full InChI is InChI=1S/C15H22F3NO.ClH/c1-5-14(3,4)19-10(2)13(20)11-6-8-12(9-7-11)15(16,17)18;/h6-10,13,19-20H,5H2,1-4H3;1H/t10-,13+;/m0./s1.
What are the key properties of (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride?
(1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride has a molecular weight of 325.80 g/mol, XLogP of 4.33, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-(2-methylbutan-2-ylamino)-1-[4-(trifluoromethyl)phenyl]propan-1-ol;hydrochloride is sourced from PubChem (CID 44532141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).