[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid

C20H30F3NO4 — CID 152764439

IUPAC[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
SMILESCCCCCCCOc1ccc(CCC(C)(CO)NC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO4/c1-3-4-5-6-7-12-28-17-9-8-15(13-16(17)20(21,22)23)10-11-19(2,14-25)24-18(26)27/h8-9,13,24-25H,3-7,10-12,14H2,1-2H3,(H,26,27)
InChIKeyOGYJHZHALOVWHA-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.01
Rot. Bonds12

About [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid

[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid (PubChem CID 152764439) has the molecular formula C20H30F3NO4 and a molecular weight of 405.46 g/mol. Its IUPAC name is [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
PubChem CID152764439
Molecular FormulaC20H30F3NO4
Molecular Weight405.46 g/mol
Exact Mass405.21
IUPAC Name[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid
SMILESCCCCCCCOc1ccc(CCC(C)(CO)NC(=O)O)cc1C(F)(F)F
InChIInChI=1S/C20H30F3NO4/c1-3-4-5-6-7-12-28-17-9-8-15(13-16(17)20(21,22)23)10-11-19(2,14-25)24-18(26)27/h8-9,13,24-25H,3-7,10-12,14H2,1-2H3,(H,26,27)
InChIKeyOGYJHZHALOVWHA-UHFFFAOYSA-N
XLogP5.01
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 141102811
tert-butyl N-[4-(4-heptoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 58972210
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
3-[[4-heptoxy-3-(trifluoromethyl)phenyl]methylamino]propan-1-ol
CID 143869125
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
deuterio 4-octoxy-3-(trifluoromethyl)benzoate
CID 87208359
2-amino-2-[2-[4-(6-fluorohexoxy)-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 70963737
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
1-[4-octoxy-3-(trifluoromethyl)phenyl]ethanone
CID 59384446

Frequently Asked Questions

What is the IUPAC name of [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The IUPAC name of [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid (CID 152764439) is [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid is CCCCCCCOc1ccc(CCC(C)(CO)NC(=O)O)cc1C(F)(F)F.
What is the InChIKey of [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
The InChIKey is OGYJHZHALOVWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3NO4/c1-3-4-5-6-7-12-28-17-9-8-15(13-16(17)20(21,22)23)10-11-19(2,14-25)24-18(26)27/h8-9,13,24-25H,3-7,10-12,14H2,1-2H3,(H,26,27).
What are the key properties of [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid?
[4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid has a molecular weight of 405.46 g/mol, XLogP of 5.01, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-heptoxy-3-(trifluoromethyl)phenyl]-1-hydroxy-2-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 152764439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).