1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea

C14H20F2N2O2 — CID 95981533

IUPAC1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
SMILESC[C@@H](CNC(=O)Nc1cccc(C(F)F)c1)C[C@@H](C)O
InChIInChI=1S/C14H20F2N2O2/c1-9(6-10(2)19)8-17-14(20)18-12-5-3-4-11(7-12)13(15)16/h3-5,7,9-10,13,19H,6,8H2,1-2H3,(H2,17,18,20)/t9-,10-/m1/s1
InChIKeyGMXVBABUZBAXGC-NXEZZACHSA-N
MW286.32 g/mol
LogP3.15
Rot. Bonds6

About 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea

1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea (PubChem CID 95981533) has the molecular formula C14H20F2N2O2 and a molecular weight of 286.32 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea.

Molecular Properties

Compound Name1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
PubChem CID95981533
Molecular FormulaC14H20F2N2O2
Molecular Weight286.32 g/mol
Exact Mass286.15
IUPAC Name1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
SMILESC[C@@H](CNC(=O)Nc1cccc(C(F)F)c1)C[C@@H](C)O
InChIInChI=1S/C14H20F2N2O2/c1-9(6-10(2)19)8-17-14(20)18-12-5-3-4-11(7-12)13(15)16/h3-5,7,9-10,13,19H,6,8H2,1-2H3,(H2,17,18,20)/t9-,10-/m1/s1
InChIKeyGMXVBABUZBAXGC-NXEZZACHSA-N
XLogP3.15
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-hydroxy-2-methylpentyl)-3-[3-(1-methoxyethyl)phenyl]urea
CID 111453401
1-(4-hydroxy-2-methylpentyl)-3-(3-methylphenyl)urea
CID 111444676
1-(3-chloro-4-fluorophenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452669
1-(3-cyclopentyloxyphenyl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452989
1-(2,3-dihydro-1H-inden-5-yl)-3-(4-hydroxy-2-methylpentyl)urea
CID 111452821
N-[3-(2-hydroxypropylcarbamoylamino)phenyl]acetamide
CID 108884122
1-(3,5-dimethoxyphenyl)-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea
CID 95635554
1-(3-acetylphenyl)-3-[(2R)-3-hydroxy-2-methylpropyl]urea
CID 94819199
1-[(2S,4R)-4-hydroxy-2-methylpentyl]-3-[2-(trifluoromethyl)-1,3-benzoxazol-5-yl]urea
CID 97317824
1-[3-(1-aminoethyl)phenyl]-3-(2,3,3-trimethylbutyl)urea
CID 83147014
1-(4-hydroxy-2-methylpentyl)-3-[4-(2-methylsulfanylethyl)phenyl]urea
CID 111453418
1-[3-(difluoromethoxy)phenyl]-3-(4-hydroxy-2-methylbutyl)urea
CID 111473727

Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea?
The IUPAC name of 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea (CID 95981533) is 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea.
What is the SMILES notation for 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea?
The canonical SMILES for 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea is C[C@@H](CNC(=O)Nc1cccc(C(F)F)c1)C[C@@H](C)O.
What is the InChIKey of 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea?
The InChIKey is GMXVBABUZBAXGC-NXEZZACHSA-N. The full InChI is InChI=1S/C14H20F2N2O2/c1-9(6-10(2)19)8-17-14(20)18-12-5-3-4-11(7-12)13(15)16/h3-5,7,9-10,13,19H,6,8H2,1-2H3,(H2,17,18,20)/t9-,10-/m1/s1.
What are the key properties of 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea?
1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea has a molecular weight of 286.32 g/mol, XLogP of 3.15, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)phenyl]-3-[(2R,4R)-4-hydroxy-2-methylpentyl]urea is sourced from PubChem (CID 95981533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).