1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea

C11H14ClF2N3O — CID 114383867

IUPAC1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)CN)cc1Cl
InChIInChI=1S/C11H14ClF2N3O/c1-7-2-3-8(4-9(7)12)17-10(18)16-6-11(13,14)5-15/h2-4H,5-6,15H2,1H3,(H2,16,17,18)
InChIKeyVDTUMCGWBVNHNG-UHFFFAOYSA-N
MW277.70 g/mol
LogP2.36
Rot. Bonds4

About 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea

1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea (PubChem CID 114383867) has the molecular formula C11H14ClF2N3O and a molecular weight of 277.70 g/mol. Its IUPAC name is 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea.

Molecular Properties

Compound Name1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
PubChem CID114383867
Molecular FormulaC11H14ClF2N3O
Molecular Weight277.70 g/mol
Exact Mass277.08
IUPAC Name1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea
SMILESCc1ccc(NC(=O)NCC(F)(F)CN)cc1Cl
InChIInChI=1S/C11H14ClF2N3O/c1-7-2-3-8(4-9(7)12)17-10(18)16-6-11(13,14)5-15/h2-4H,5-6,15H2,1H3,(H2,16,17,18)
InChIKeyVDTUMCGWBVNHNG-UHFFFAOYSA-N
XLogP2.36
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.70
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]-2-ethylbutanoic acid
CID 115429858
1-(2-amino-2-sulfanylideneethyl)-3-(3-chloro-4-methylphenyl)urea
CID 61127307
1-(2-aminopropyl)-3-(3-chloro-4-methylphenyl)urea
CID 63733150
1-(3-chloro-4-methylphenyl)-3-(3-oxobutyl)urea
CID 108894961
1-(1-aminopropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 63731547
1-[[(3-chloro-4-methylphenyl)carbamoylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445346
methyl 3-[(3-chloro-4-methylphenyl)carbamoylamino]-2-hydroxypropanoate
CID 103878988
1-(1-amino-2-cyclopropylpropan-2-yl)-3-(3-chloro-4-methylphenyl)urea
CID 115307816
1-[3-(aminomethyl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 63254609
1-(4-tert-butylphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 108884728
1-(3-chloro-4-hydroxyphenyl)-3-(3-chloro-4-methylphenyl)urea
CID 64787332
1-(3-chloro-4-methylphenyl)-3-(methylamino)urea
CID 126971586

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea?
The IUPAC name of 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea (CID 114383867) is 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea.
What is the SMILES notation for 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea?
The canonical SMILES for 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea is Cc1ccc(NC(=O)NCC(F)(F)CN)cc1Cl.
What is the InChIKey of 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea?
The InChIKey is VDTUMCGWBVNHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2N3O/c1-7-2-3-8(4-9(7)12)17-10(18)16-6-11(13,14)5-15/h2-4H,5-6,15H2,1H3,(H2,16,17,18).
What are the key properties of 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea?
1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea has a molecular weight of 277.70 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-2,2-difluoropropyl)-3-(3-chloro-4-methylphenyl)urea is sourced from PubChem (CID 114383867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).