(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid

C17H25ClF3NO3 — CID 154885625

IUPAC(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccc(Cl)cc1)N[C@H](CO)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24ClNO.C2HF3O2/c1-11(17-14(10-18)15(2,3)4)9-12-5-7-13(16)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,17-18H,9-10H2,1-4H3;(H,6,7)/t11?,14-;/m1./s1
InChIKeyHHPPBYPKBIPKAZ-RVFDVJBWSA-N
MW383.84 g/mol
LogP3.90
Rot. Bonds5

About (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid

(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 154885625) has the molecular formula C17H25ClF3NO3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID154885625
Molecular FormulaC17H25ClF3NO3
Molecular Weight383.84 g/mol
Exact Mass383.15
IUPAC Name(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC(Cc1ccc(Cl)cc1)N[C@H](CO)C(C)(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24ClNO.C2HF3O2/c1-11(17-14(10-18)15(2,3)4)9-12-5-7-13(16)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,17-18H,9-10H2,1-4H3;(H,6,7)/t11?,14-;/m1./s1
InChIKeyHHPPBYPKBIPKAZ-RVFDVJBWSA-N
XLogP3.90
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

2-[1-(4-chlorophenyl)propan-2-ylamino]propanoic acid
CID 66173510
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3-phenylpropanoic acid
CID 122037636
N-[1-(4-chlorophenyl)propan-2-yl]-2-methylpropanamide
CID 60769951
(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid
CID 154885978
6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
CID 154888280
N-[(2R)-1-(4-chlorophenyl)propan-2-yl]-1,1,1-trifluoromethanesulfonamide
CID 134861731
2-[1-(4-chlorophenyl)propan-2-ylamino]-2-methylpropan-1-ol
CID 115927458
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
2-anilino-N-[1-(4-chlorophenyl)propan-2-yl]acetamide
CID 60860440
N-[3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-yl]acetamide
CID 135065921
N-[(2R)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-yl]-2-(methylsulfamoyl)acetamide
CID 97222354
1-[(4-chlorophenyl)methyl]-1-methylhydrazine;2,2,2-trifluoroacetic acid
CID 24798854

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid (CID 154885625) is (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid is CC(Cc1ccc(Cl)cc1)N[C@H](CO)C(C)(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is HHPPBYPKBIPKAZ-RVFDVJBWSA-N. The full InChI is InChI=1S/C15H24ClNO.C2HF3O2/c1-11(17-14(10-18)15(2,3)4)9-12-5-7-13(16)8-6-12;3-2(4,5)1(6)7/h5-8,11,14,17-18H,9-10H2,1-4H3;(H,6,7)/t11?,14-;/m1./s1.
What are the key properties of (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid?
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 383.84 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).