1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C13H16ClFN2O2 — CID 111618757

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)NCC1(CO)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-10-5-9(1-2-11(10)15)6-16-12(19)17-7-13(8-18)3-4-13/h1-2,5,18H,3-4,6-8H2,(H2,16,17,19)
InChIKeyYTYZNNPAMQRTGT-UHFFFAOYSA-N
MW286.73 g/mol
LogP2.05
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111618757) has the molecular formula C13H16ClFN2O2 and a molecular weight of 286.73 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111618757
Molecular FormulaC13H16ClFN2O2
Molecular Weight286.73 g/mol
Exact Mass286.09
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESO=C(NCc1ccc(F)c(Cl)c1)NCC1(CO)CC1
InChIInChI=1S/C13H16ClFN2O2/c14-10-5-9(1-2-11(10)15)6-16-12(19)17-7-13(8-18)3-4-13/h1-2,5,18H,3-4,6-8H2,(H2,16,17,19)
InChIKeyYTYZNNPAMQRTGT-UHFFFAOYSA-N
XLogP2.05
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.73
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[[(3-chloro-4-fluorophenyl)methylamino]methyl]cyclopropyl]methanol
CID 115454369
1-[(3-chloro-4-fluorophenyl)methyl]-3-methylurea
CID 115603858
1-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]cyclopentane-1-carboxylic acid
CID 62531746
[4-[[(3-chloro-4-fluorophenyl)methylamino]methyl]oxan-4-yl]methanol
CID 86814252
1-[(4-bromophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618834
2-(3,4-difluorophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]acetamide
CID 80716827
2-chloro-4,5-difluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzamide
CID 80717016
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
N-[(3-chloro-4-fluorophenyl)methyl]-1-cyanocyclopropane-1-carboxamide
CID 80591814
4-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-4-oxobut-2-enoic acid
CID 76946175
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119707914
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111618757) is 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is O=C(NCc1ccc(F)c(Cl)c1)NCC1(CO)CC1.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is YTYZNNPAMQRTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O2/c14-10-5-9(1-2-11(10)15)6-16-12(19)17-7-13(8-18)3-4-13/h1-2,5,18H,3-4,6-8H2,(H2,16,17,19).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-[(3-chloro-4-fluorophenyl)methyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 286.73 g/mol, XLogP of 2.05, 5 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-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111618757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).