6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid

C19H29F4NO3 — CID 154888280

IUPAC6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(CCCC(C)(C)O)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28FNO.C2HF3O2/c1-13(6-5-11-17(3,4)20)19-14(2)12-15-7-9-16(18)10-8-15;3-2(4,5)1(6)7/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3;(H,6,7)
InChIKeyLEVWUYNQXJEGBD-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.31
Rot. Bonds8

About 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid

6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid (PubChem CID 154888280) has the molecular formula C19H29F4NO3 and a molecular weight of 395.44 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
PubChem CID154888280
Molecular FormulaC19H29F4NO3
Molecular Weight395.44 g/mol
Exact Mass395.21
IUPAC Name6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid
SMILESCC(CCCC(C)(C)O)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H28FNO.C2HF3O2/c1-13(6-5-11-17(3,4)20)19-14(2)12-15-7-9-16(18)10-8-15;3-2(4,5)1(6)7/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3;(H,6,7)
InChIKeyLEVWUYNQXJEGBD-UHFFFAOYSA-N
XLogP4.31
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylpentan-1-ol;2,2,2-trifluoroacetic acid
CID 154885978
2-[(4-fluorophenyl)methyl]-5-hydroxy-5-methylhexanoic acid
CID 79419187
2-[1-(4-fluorophenyl)propan-2-ylamino]pentanoic acid
CID 83041949
4-[(3S)-3-[[(2S)-6-hydroxy-6-methylheptan-2-yl]amino]butyl]phenol
CID 39817717
(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]-4-methylpentanoic acid
CID 114829624
3-[(2R)-1-(4-fluorophenyl)propan-2-yl]-1-(2-hydroxy-2-methylpropyl)-1-methylurea
CID 97223641
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]hexanoate
CID 104928180
methyl 2-[1-(4-fluorophenyl)propan-2-ylamino]-3-methylbutanoate
CID 114828492
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-2-methylpentanamide
CID 63008242
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
(2R)-2-[4-(4-fluorophenyl)butan-2-ylamino]propanoic acid
CID 122038156

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid (CID 154888280) is 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid is CC(CCCC(C)(C)O)NC(C)Cc1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid?
The InChIKey is LEVWUYNQXJEGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO.C2HF3O2/c1-13(6-5-11-17(3,4)20)19-14(2)12-15-7-9-16(18)10-8-15;3-2(4,5)1(6)7/h7-10,13-14,19-20H,5-6,11-12H2,1-4H3;(H,6,7).
What are the key properties of 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid?
6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid has a molecular weight of 395.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)propan-2-ylamino]-2-methylheptan-2-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).