1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

C14H20ClFN2O2 — CID 111338386

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-4-5-11(16)10(15)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyVDBOYGAVPUCPTL-UHFFFAOYSA-N
MW302.78 g/mol
LogP2.69
Rot. Bonds4

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (PubChem CID 111338386) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
PubChem CID111338386
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
SMILESCC(C)(C)C(O)CNC(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H20ClFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-4-5-11(16)10(15)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20)
InChIKeyVDBOYGAVPUCPTL-UHFFFAOYSA-N
XLogP2.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3,3-dimethylbutanamide;hydrochloride
CID 119707921
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
N-[(3-chloro-4-fluorophenyl)methyl]-2-oxoacetamide
CID 115166258
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2,3-trimethylbutanamide
CID 65266643
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]propanamide;hydrochloride
CID 119280875
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2,2-dimethylpropanamide
CID 81489065
2-amino-N-[(3-chloro-4-fluorophenyl)methyl]-3-methylbutanamide
CID 62538439
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-(2-hydroxy-3,3-dimethylbutyl)-3-[[3-(methoxymethyl)phenyl]methyl]urea
CID 111338038
2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 62533110
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618757

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea (CID 111338386) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is CC(C)(C)C(O)CNC(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
The InChIKey is VDBOYGAVPUCPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFN2O2/c1-14(2,3)12(19)8-18-13(20)17-7-9-4-5-11(16)10(15)6-9/h4-6,12,19H,7-8H2,1-3H3,(H2,17,18,20).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea has a molecular weight of 302.78 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea is sourced from PubChem (CID 111338386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).