1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea

C14H19F3N2O2 — CID 111475074

IUPAC1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O2/c1-8(20)6-14(2,3)7-18-13(21)19-9-4-10(15)12(17)11(16)5-9/h4-5,8,20H,6-7H2,1-3H3,(H2,18,19,21)
InChIKeyDTTWBKCBYAJGGX-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.02
Rot. Bonds5

About 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea

1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea (PubChem CID 111475074) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea.

Molecular Properties

Compound Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
PubChem CID111475074
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1cc(F)c(F)c(F)c1
InChIInChI=1S/C14H19F3N2O2/c1-8(20)6-14(2,3)7-18-13(21)19-9-4-10(15)12(17)11(16)5-9/h4-5,8,20H,6-7H2,1-3H3,(H2,18,19,21)
InChIKeyDTTWBKCBYAJGGX-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474799
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3-propan-2-ylphenyl)urea
CID 111473397
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474580
1-[3-fluoro-4-(4-methylpyrazol-1-yl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474913
1-(3-chloro-2-fluorophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473330
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
1-(5-chloro-2-methylsulfanylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111474307
1-[(3,5-difluorophenyl)methyl]-3-[(4S)-4-hydroxy-2,2-dimethylpentyl]urea
CID 97218930
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111475550
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-(4-chloro-3-nitrophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473101

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea?
The IUPAC name of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea (CID 111475074) is 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea.
What is the SMILES notation for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea?
The canonical SMILES for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea?
The InChIKey is DTTWBKCBYAJGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-8(20)6-14(2,3)7-18-13(21)19-9-4-10(15)12(17)11(16)5-9/h4-5,8,20H,6-7H2,1-3H3,(H2,18,19,21).
What are the key properties of 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea?
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea has a molecular weight of 304.31 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea is sourced from PubChem (CID 111475074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).