1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

C14H19F3N2O2 — CID 111475455

IUPAC1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCCC(CCO)NC(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-2-11(7-8-20)18-13(21)19-12-6-4-3-5-10(12)9-14(15,16)17/h3-6,11,20H,2,7-9H2,1H3,(H2,18,19,21)
InChIKeyJKAPPFDMVWNSLG-UHFFFAOYSA-N
MW304.31 g/mol
LogP3.07
Rot. Bonds6

About 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea

1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (PubChem CID 111475455) has the molecular formula C14H19F3N2O2 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
PubChem CID111475455
Molecular FormulaC14H19F3N2O2
Molecular Weight304.31 g/mol
Exact Mass304.14
IUPAC Name1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
SMILESCCC(CCO)NC(=O)Nc1ccccc1CC(F)(F)F
InChIInChI=1S/C14H19F3N2O2/c1-2-11(7-8-20)18-13(21)19-12-6-4-3-5-10(12)9-14(15,16)17/h3-6,11,20H,2,7-9H2,1H3,(H2,18,19,21)
InChIKeyJKAPPFDMVWNSLG-UHFFFAOYSA-N
XLogP3.07
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-hydroxy-2-methylbutyl)-N'-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 111490979
1-(1-hydroxypentan-3-yl)-3-[[2-(trifluoromethoxy)phenyl]methyl]urea
CID 111454167
N-(2-benzylphenyl)-N'-(1-hydroxypentan-3-yl)oxamide
CID 111799039
1-(4-hydroxy-2,2-dimethylbutyl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475443
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3S)-1-hydroxypentan-3-yl]urea
CID 95635525
1-[2-(cyclopropylmethoxy)phenyl]-3-(1-hydroxypentan-3-yl)urea
CID 111453706
1-[2-(4-ethylpiperazin-1-yl)phenyl]-3-[(3R)-1-hydroxypentan-3-yl]urea
CID 95635526
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
1-(4-ethylphenyl)-3-(1-hydroxypentan-3-yl)urea
CID 111452689
1-(2,3-difluorophenyl)-3-(1-hydroxybutan-2-yl)urea
CID 110908511
N'-methoxy-N-[2-(2,2,2-trifluoroethyl)phenyl]oxamide
CID 99636395

Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The IUPAC name of 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea (CID 111475455) is 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea.
What is the SMILES notation for 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The canonical SMILES for 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is CCC(CCO)NC(=O)Nc1ccccc1CC(F)(F)F.
What is the InChIKey of 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
The InChIKey is JKAPPFDMVWNSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O2/c1-2-11(7-8-20)18-13(21)19-12-6-4-3-5-10(12)9-14(15,16)17/h3-6,11,20H,2,7-9H2,1H3,(H2,18,19,21).
What are the key properties of 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea?
1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea has a molecular weight of 304.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxypentan-3-yl)-3-[2-(2,2,2-trifluoroethyl)phenyl]urea is sourced from PubChem (CID 111475455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).