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

C17H25F4NO3 — CID 154885978

IUPAC(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H](CO)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24FNO.C2HF3O2/c1-4-11(2)15(10-18)17-12(3)9-13-5-7-14(16)8-6-13;3-2(4,5)1(6)7/h5-8,11-12,15,17-18H,4,9-10H2,1-3H3;(H,6,7)/t11-,12?,15+;/m0./s1
InChIKeyQYKUYSOCUOQCIB-CIDASEACSA-N
MW367.38 g/mol
LogP3.39
Rot. Bonds7

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

(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 154885978) has the molecular formula C17H25F4NO3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid
PubChem CID154885978
Molecular FormulaC17H25F4NO3
Molecular Weight367.38 g/mol
Exact Mass367.18
IUPAC Name(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid
SMILESCC[C@H](C)[C@@H](CO)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H24FNO.C2HF3O2/c1-4-11(2)15(10-18)17-12(3)9-13-5-7-14(16)8-6-13;3-2(4,5)1(6)7/h5-8,11-12,15,17-18H,4,9-10H2,1-3H3;(H,6,7)/t11-,12?,15+;/m0./s1
InChIKeyQYKUYSOCUOQCIB-CIDASEACSA-N
XLogP3.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
CID 154888280
2-[1-(4-fluorophenyl)propan-2-ylamino]pentanoic acid
CID 83041949
(2S)-2-[1-(4-chlorophenyl)propan-2-ylamino]-3,3-dimethylbutan-1-ol;2,2,2-trifluoroacetic acid
CID 154885625
2-[1-(4-fluorophenyl)propan-2-ylamino]-2-phenylethanol
CID 115720367
2-[1-(4-fluorophenyl)propan-2-ylamino]-4-methylpentanoic acid
CID 114829624
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
N,N-diethyl-2-[1-(4-fluorophenyl)propan-2-ylamino]propanamide
CID 62996918
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070
(2R)-2-[1-[4-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
CID 122038148
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
CID 62994798
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
4-[1-[1-(4-fluorophenyl)propan-2-ylamino]propyl]phenol
CID 63008181

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid (CID 154885978) is (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid is CC[C@H](C)[C@@H](CO)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is QYKUYSOCUOQCIB-CIDASEACSA-N. The full InChI is InChI=1S/C15H24FNO.C2HF3O2/c1-4-11(2)15(10-18)17-12(3)9-13-5-7-14(16)8-6-13;3-2(4,5)1(6)7/h5-8,11-12,15,17-18H,4,9-10H2,1-3H3;(H,6,7)/t11-,12?,15+;/m0./s1.
What are the key properties of (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid?
(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 367.38 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).