1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea

C12H16F3N3O — CID 112556111

IUPAC1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C12H16F3N3O/c1-2-5-17-11(19)18-10-4-3-9(12(13,14)15)6-8(10)7-16/h3-4,6H,2,5,7,16H2,1H3,(H2,17,18,19)
InChIKeySURXQWDAYCQUKV-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.70
Rot. Bonds4

About 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea

1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea (PubChem CID 112556111) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea.

Molecular Properties

Compound Name1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
PubChem CID112556111
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea
SMILESCCCNC(=O)Nc1ccc(C(F)(F)F)cc1CN
InChIInChI=1S/C12H16F3N3O/c1-2-5-17-11(19)18-10-4-3-9(12(13,14)15)6-8(10)7-16/h3-4,6H,2,5,7,16H2,1H3,(H2,17,18,19)
InChIKeySURXQWDAYCQUKV-UHFFFAOYSA-N
XLogP2.70
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea?
The IUPAC name of 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea (CID 112556111) is 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea.
What is the SMILES notation for 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea?
The canonical SMILES for 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea is CCCNC(=O)Nc1ccc(C(F)(F)F)cc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea?
The InChIKey is SURXQWDAYCQUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-2-5-17-11(19)18-10-4-3-9(12(13,14)15)6-8(10)7-16/h3-4,6H,2,5,7,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea?
1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea has a molecular weight of 275.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-3-propylurea is sourced from PubChem (CID 112556111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).