1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

C16H20F3N3O2 — CID 111475550

IUPAC1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O2/c1-10(23)7-15(2,3)9-21-14(24)22-12-5-4-11(8-20)13(6-12)16(17,18)19/h4-6,10,23H,7,9H2,1-3H3,(H2,21,22,24)
InChIKeyBKMWDCKVTZLMBS-UHFFFAOYSA-N
MW343.35 g/mol
LogP3.50
Rot. Bonds5

About 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea

1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (PubChem CID 111475550) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.

Molecular Properties

Compound Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
PubChem CID111475550
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
SMILESCC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O2/c1-10(23)7-15(2,3)9-21-14(24)22-12-5-4-11(8-20)13(6-12)16(17,18)19/h4-6,10,23H,7,9H2,1-3H3,(H2,21,22,24)
InChIKeyBKMWDCKVTZLMBS-UHFFFAOYSA-N
XLogP3.50
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
1-(4-hydroxy-2,2-dimethylpentyl)-3-[2-(trifluoromethyl)phenyl]urea
CID 111472761
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
1-(3-bromo-4-methylphenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473570
1-[4-cyano-3-(fluoromethyl)phenyl]-3-[4-cyano-3-(trifluoromethyl)phenyl]urea
CID 121259698
1-(4-hydroxy-2,2-dimethylpentyl)-3-(3,4,5-trifluorophenyl)urea
CID 111475074
1-[4-[4-cyano-3-(trifluoromethyl)anilino]butyl]-3-(4-fluorophenyl)urea
CID 18753317

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The IUPAC name of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea (CID 111475550) is 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea.
What is the SMILES notation for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The canonical SMILES for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is CC(O)CC(C)(C)CNC(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
The InChIKey is BKMWDCKVTZLMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-10(23)7-15(2,3)9-21-14(24)22-12-5-4-11(8-20)13(6-12)16(17,18)19/h4-6,10,23H,7,9H2,1-3H3,(H2,21,22,24).
What are the key properties of 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea?
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea has a molecular weight of 343.35 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea is sourced from PubChem (CID 111475550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).