tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid

C17H25F3N2O2 — CID 170306134

IUPACtert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCNCc1ccc(CN(C(=O)O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H25F3N2O2/c1-5-8-21-10-13-7-6-12(9-14(13)17(18,19)20)11-22(15(23)24)16(2,3)4/h6-7,9,21H,5,8,10-11H2,1-4H3,(H,23,24)
InChIKeySRXIRKTZEXFAND-UHFFFAOYSA-N
MW346.39 g/mol
LogP4.48
Rot. Bonds6

About tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid

tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid (PubChem CID 170306134) has the molecular formula C17H25F3N2O2 and a molecular weight of 346.39 g/mol. Its IUPAC name is tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
PubChem CID170306134
Molecular FormulaC17H25F3N2O2
Molecular Weight346.39 g/mol
Exact Mass346.19
IUPAC Nametert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid
SMILESCCCNCc1ccc(CN(C(=O)O)C(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C17H25F3N2O2/c1-5-8-21-10-13-7-6-12(9-14(13)17(18,19)20)11-22(15(23)24)16(2,3)4/h6-7,9,21H,5,8,10-11H2,1-4H3,(H,23,24)
InChIKeySRXIRKTZEXFAND-UHFFFAOYSA-N
XLogP4.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 107332749
2-[N-methyl-4-(propylaminomethyl)-3-(trifluoromethyl)anilino]propan-1-ol
CID 104552800
tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 67461831
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetic acid
CID 159866022
tert-butyl-[[3-(hydroxycarbamoyl)phenyl]methyl]carbamic acid
CID 126574790
N-[[4-tert-butyl-2-methoxy-5-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 170290544
N-[[4-(cyclopropylmethoxy)-3-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 63320061
2-[4-dodecyl-3-(trifluoromethyl)anilino]acetic acid
CID 139931890
4-(methylaminomethyl)-3-(trifluoromethyl)benzoic acid
CID 117219352

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid (CID 170306134) is tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid is CCCNCc1ccc(CN(C(=O)O)C(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
The InChIKey is SRXIRKTZEXFAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N2O2/c1-5-8-21-10-13-7-6-12(9-14(13)17(18,19)20)11-22(15(23)24)16(2,3)4/h6-7,9,21H,5,8,10-11H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid?
tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid has a molecular weight of 346.39 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(propylaminomethyl)-3-(trifluoromethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 170306134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).