3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea

C16H17ClF3N3O2 — CID 4991341

IUPAC3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N3O2/c17-14-5-4-11(9-13(14)16(18,19)20)22-15(24)23(7-2-6-21)10-12-3-1-8-25-12/h4-5,9,12H,1-3,7-8,10H2,(H,22,24)
InChIKeyVHVOGCCURCLZMJ-UHFFFAOYSA-N
MW375.78 g/mol
LogP4.29
Rot. Bonds5

About 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea

3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea (PubChem CID 4991341) has the molecular formula C16H17ClF3N3O2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
PubChem CID4991341
Molecular FormulaC16H17ClF3N3O2
Molecular Weight375.78 g/mol
Exact Mass375.10
IUPAC Name3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea
SMILESN#CCCN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H17ClF3N3O2/c17-14-5-4-11(9-13(14)16(18,19)20)22-15(24)23(7-2-6-21)10-12-3-1-8-25-12/h4-5,9,12H,1-3,7-8,10H2,(H,22,24)
InChIKeyVHVOGCCURCLZMJ-UHFFFAOYSA-N
XLogP4.29
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[acetyl(oxolan-2-ylmethyl)amino]-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 113117423
1-(2-cyanoethyl)-3-(3,5-dimethylphenyl)-1-(oxolan-2-ylmethyl)urea
CID 3305018
1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)-3-(4-phenylmethoxyphenyl)urea
CID 3759520
3-[4-chloro-3-(trifluoromethyl)anilino]-N-(oxolan-2-ylmethyl)propanamide
CID 109015962
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyanopropanamide
CID 94285475
4-chloro-N-(oxolan-2-ylmethyl)-3-(trifluoromethyl)aniline
CID 43082564
3-(3-chlorophenyl)-1-[2-(dimethylamino)ethyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 52507120
3-(2-chloro-4-methylphenyl)-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)thiourea
CID 3856448
3-(4-chlorophenyl)-1-[(4-chlorophenyl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 40622198
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(oxolan-2-ylmethylamino)pyridine-4-carboxamide
CID 109167633
3-(3-chloro-4-fluorophenyl)-1-(furan-2-ylmethyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1058655
3-[3-chloro-4-(trifluoromethyl)phenyl]-1-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-ylmethyl)thiourea
CID 17375871

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea?
The IUPAC name of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea (CID 4991341) is 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea is N#CCCN(CC1CCCO1)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea?
The InChIKey is VHVOGCCURCLZMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O2/c17-14-5-4-11(9-13(14)16(18,19)20)22-15(24)23(7-2-6-21)10-12-3-1-8-25-12/h4-5,9,12H,1-3,7-8,10H2,(H,22,24).
What are the key properties of 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea?
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea has a molecular weight of 375.78 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-cyanoethyl)-1-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 4991341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).