1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea

C13H18F3N3O — CID 115521151

IUPAC1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
SMILESNCc1cccc(NC(=O)NCCCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)6-1-2-7-18-12(20)19-11-5-3-4-10(8-11)9-17/h3-5,8H,1-2,6-7,9,17H2,(H2,18,19,20)
InChIKeyPZOSGRQGGBIQQR-UHFFFAOYSA-N
MW289.30 g/mol
LogP3.00
Rot. Bonds6

About 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea

1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea (PubChem CID 115521151) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
PubChem CID115521151
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea
SMILESNCc1cccc(NC(=O)NCCCCC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c14-13(15,16)6-1-2-7-18-12(20)19-11-5-3-4-10(8-11)9-17/h3-5,8H,1-2,6-7,9,17H2,(H2,18,19,20)
InChIKeyPZOSGRQGGBIQQR-UHFFFAOYSA-N
XLogP3.00
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5,5,5-trifluoropentylcarbamoylamino)benzoic acid
CID 115521483
1-[3-(aminomethyl)phenyl]-3-(3-cyclopentylpropyl)urea
CID 106016510
1-[3-(aminomethyl)phenyl]-3-(2-cyclohexylethyl)urea
CID 60916116
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
1-[3-(aminomethyl)phenyl]-3-phenylurea;hydrochloride
CID 47003161
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692
1-[3-(2-hydroxyethoxy)propyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 110021327
1-[3-(3-aminopropyl)phenyl]-3-butylurea
CID 113397957
1-[3-(aminomethyl)phenyl]-3-[(4-ethylphenyl)methyl]urea
CID 106900402
1-[2-(3-hydroxypropylsulfanyl)ethyl]-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 111475757
1-(3-hydroxyphenyl)-3-[6-[(3-hydroxyphenyl)carbamoylamino]hexyl]urea
CID 71353515
2-[3-[(4-amino-4-oxobutyl)carbamoylamino]phenyl]acetic acid
CID 65345815

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea?
The IUPAC name of 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea (CID 115521151) is 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea is NCc1cccc(NC(=O)NCCCCC(F)(F)F)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea?
The InChIKey is PZOSGRQGGBIQQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c14-13(15,16)6-1-2-7-18-12(20)19-11-5-3-4-10(8-11)9-17/h3-5,8H,1-2,6-7,9,17H2,(H2,18,19,20).
What are the key properties of 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea?
1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea has a molecular weight of 289.30 g/mol, XLogP of 3.00, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]-3-(5,5,5-trifluoropentyl)urea is sourced from PubChem (CID 115521151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).