1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

C14H17F5N2O2 — CID 56793700

IUPAC1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCCC(O)C(F)(F)F
InChIInChI=1S/C14H17F5N2O2/c1-8(7-9-10(15)3-2-4-11(9)16)21-13(23)20-6-5-12(22)14(17,18)19/h2-4,8,12,22H,5-7H2,1H3,(H2,20,21,23)
InChIKeyBXXKZWLIVXWFSI-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.51
Rot. Bonds6

About 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea

1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (PubChem CID 56793700) has the molecular formula C14H17F5N2O2 and a molecular weight of 340.29 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
PubChem CID56793700
Molecular FormulaC14H17F5N2O2
Molecular Weight340.29 g/mol
Exact Mass340.12
IUPAC Name1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea
SMILESCC(Cc1c(F)cccc1F)NC(=O)NCCC(O)C(F)(F)F
InChIInChI=1S/C14H17F5N2O2/c1-8(7-9-10(15)3-2-4-11(9)16)21-13(23)20-6-5-12(22)14(17,18)19/h2-4,8,12,22H,5-7H2,1H3,(H2,20,21,23)
InChIKeyBXXKZWLIVXWFSI-UHFFFAOYSA-N
XLogP2.51
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
1-[(2R)-1-(3-chlorophenyl)propan-2-yl]-3-[(3S)-4,4,4-trifluoro-3-hydroxybutyl]urea
CID 97215000
1-[2-(3-chlorophenyl)ethyl]-3-[1-(2,6-difluorophenyl)propan-2-yl]urea
CID 55922684
1-[(2R)-1-(2-fluorophenyl)propan-2-yl]-3-(3,3,3-trifluoropropyl)urea
CID 97087860
1-[1-(2-fluorophenyl)propan-2-yl]-3-(3-hydroxy-4-methylpentyl)urea
CID 111505163
2-bromo-N-[1-(2,6-difluorophenyl)propan-2-yl]-2-methylpropanamide
CID 114328026
(2R)-2-amino-N-[1-(2,6-difluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012346
N-[1-(2,6-difluorophenyl)propan-2-yl]prop-2-enamide
CID 60932780
N-[1-(2,6-difluorophenyl)propan-2-yl]cyclopropanecarboxamide
CID 61027207
1-(3-hydroxypentyl)-3-[1-[2-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 110024617
N-[3-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]-2-methylpropanamide
CID 55819647
1-[(2S)-1-(2,6-dichlorophenyl)propan-2-yl]-3-(2-hydroxyethyl)urea
CID 97246462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea (CID 56793700) is 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is CC(Cc1c(F)cccc1F)NC(=O)NCCC(O)C(F)(F)F.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
The InChIKey is BXXKZWLIVXWFSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N2O2/c1-8(7-9-10(15)3-2-4-11(9)16)21-13(23)20-6-5-12(22)14(17,18)19/h2-4,8,12,22H,5-7H2,1H3,(H2,20,21,23).
What are the key properties of 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea?
1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea has a molecular weight of 340.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)propan-2-yl]-3-(4,4,4-trifluoro-3-hydroxybutyl)urea is sourced from PubChem (CID 56793700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).