1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C13H16F3N3O — CID 115456909

IUPAC1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)9-2-1-3-10(6-9)19-11(20)18-8-12(7-17)4-5-12/h1-3,6H,4-5,7-8,17H2,(H2,18,19,20)
InChIKeyPFRGZULXWYJZLT-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.57
Rot. Bonds4

About 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 115456909) has the molecular formula C13H16F3N3O and a molecular weight of 287.28 g/mol. Its IUPAC name is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID115456909
Molecular FormulaC13H16F3N3O
Molecular Weight287.28 g/mol
Exact Mass287.12
IUPAC Name1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESNCC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C13H16F3N3O/c14-13(15,16)9-2-1-3-10(6-9)19-11(20)18-8-12(7-17)4-5-12/h1-3,6H,4-5,7-8,17H2,(H2,18,19,20)
InChIKeyPFRGZULXWYJZLT-UHFFFAOYSA-N
XLogP2.57
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-[(1-hydroxy-2,3-dihydroinden-1-yl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 71782220
1-(pyridin-2-ylmethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2897923
1-(2-amino-2-hydroxyiminoethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 61316502
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
4-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanoic acid
CID 28511821
1-but-3-enyl-3-[3-(trifluoromethyl)phenyl]urea
CID 113466196
N-[[1-(2-aminoethyl)cyclopropyl]methyl]-3-(trifluoromethyl)benzamide
CID 114758864
N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1-[(2-chloro-6-fluorophenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3793083

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 115456909) is 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is NCC1(CNC(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is PFRGZULXWYJZLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O/c14-13(15,16)9-2-1-3-10(6-9)19-11(20)18-8-12(7-17)4-5-12/h1-3,6H,4-5,7-8,17H2,(H2,18,19,20).
What are the key properties of 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 287.28 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(aminomethyl)cyclopropyl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 115456909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).