1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea

C14H16F6N2O — CID 108888360

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2O/c1-3-10(4-2)21-12(23)22-11-6-8(13(15,16)17)5-9(7-11)14(18,19)20/h5-7,10H,3-4H2,1-2H3,(H2,21,22,23)
InChIKeySCSOJEHQJPIJTJ-UHFFFAOYSA-N
MW342.28 g/mol
LogP5.03
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea

1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea (PubChem CID 108888360) has the molecular formula C14H16F6N2O and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
PubChem CID108888360
Molecular FormulaC14H16F6N2O
Molecular Weight342.28 g/mol
Exact Mass342.12
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C14H16F6N2O/c1-3-10(4-2)21-12(23)22-11-6-8(13(15,16)17)5-9(7-11)14(18,19)20/h5-7,10H,3-4H2,1-2H3,(H2,21,22,23)
InChIKeySCSOJEHQJPIJTJ-UHFFFAOYSA-N
XLogP5.03
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.28
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutanamide
CID 58825547
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
1-(3,5-dihydroxyphenyl)-3-(1-hydroxybutan-2-yl)urea
CID 108895499
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-ethylurea
CID 116699308
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
3-[3,5-bis(trifluoromethyl)phenyl]-1,1-dipropylurea
CID 127585442
5-(pent-1-yn-3-ylcarbamoylamino)benzene-1,3-dicarboxylic acid
CID 106232282
2-[[4-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 61181255
[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]-[[[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]propyl]amino]-(octadecylamino)methylidene]azanium
CID 101376587
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(2S)-3-methyl-1-[[(2S)-1-[[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[[(2S)-1-[[4-methyl-1-(methylcarbamoylamino)pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]carbamoylamino]pentan-2-yl]carbamoylamino]propan-2-yl]carbamoylamino]butan-2-yl]urea
CID 139492540

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea (CID 108888360) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea?
The InChIKey is SCSOJEHQJPIJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6N2O/c1-3-10(4-2)21-12(23)22-11-6-8(13(15,16)17)5-9(7-11)14(18,19)20/h5-7,10H,3-4H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea has a molecular weight of 342.28 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-pentan-3-ylurea is sourced from PubChem (CID 108888360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).