1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

C13H18F2N2O3 — CID 111452793

IUPAC1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H18F2N2O3/c1-8(7-18)9(2)16-13(19)17-10-3-5-11(6-4-10)20-12(14)15/h3-6,8-9,12,18H,7H2,1-2H3,(H2,16,17,19)
InChIKeyKHMVLYWUSVDQCH-UHFFFAOYSA-N
MW288.29 g/mol
LogP2.43
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea

1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (PubChem CID 111452793) has the molecular formula C13H18F2N2O3 and a molecular weight of 288.29 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
PubChem CID111452793
Molecular FormulaC13H18F2N2O3
Molecular Weight288.29 g/mol
Exact Mass288.13
IUPAC Name1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
SMILESCC(CO)C(C)NC(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C13H18F2N2O3/c1-8(7-18)9(2)16-13(19)17-10-3-5-11(6-4-10)20-12(14)15/h3-6,8-9,12,18H,7H2,1-2H3,(H2,16,17,19)
InChIKeyKHMVLYWUSVDQCH-UHFFFAOYSA-N
XLogP2.43
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-prop-2-ynoxyphenyl)urea
CID 111453545
1-(4-hydroxy-3-methylbutan-2-yl)-3-(4-methylsulfinylphenyl)urea
CID 111578684
(2S)-N-tert-butyl-2-[[4-(difluoromethoxy)phenyl]carbamoylamino]propanamide
CID 95298417
2-[[4-(difluoromethoxy)phenyl]carbamoylamino]pentanoic acid
CID 61194078
2-chloro-N-[[4-(difluoromethoxy)phenyl]carbamoyl]propanamide
CID 43328949
1-[4-(difluoromethoxy)phenyl]-3-[(2R)-1-hydroxybutan-2-yl]thiourea
CID 8624694
1-[6-(difluoromethoxy)-1,2,3,4-tetrahydronaphthalen-1-yl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454981
1-(cyclopropylmethyl)-3-[4-(difluoromethoxy)phenyl]urea
CID 47196832
(2S)-2-(carbamoylamino)-N-[4-(difluoromethoxy)phenyl]propanamide
CID 32554575
1-[4-(difluoromethoxy)phenyl]-3-(2-ethyl-2-hydroxybutyl)urea
CID 110919120
1-[4-(difluoromethoxy)phenyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109388786

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea (CID 111452793) is 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is CC(CO)C(C)NC(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
The InChIKey is KHMVLYWUSVDQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O3/c1-8(7-18)9(2)16-13(19)17-10-3-5-11(6-4-10)20-12(14)15/h3-6,8-9,12,18H,7H2,1-2H3,(H2,16,17,19).
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea?
1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea has a molecular weight of 288.29 g/mol, XLogP of 2.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea is sourced from PubChem (CID 111452793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).