4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine

C12H17F3N2O — CID 106244540

IUPAC4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
SMILESCOCC(N)CCNc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-18-8-9(16)6-7-17-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-8,16H2,1H3
InChIKeyXXVXYMPDFCRATD-UHFFFAOYSA-N
MW262.28 g/mol
LogP2.48
Rot. Bonds6

About 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine

4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine (PubChem CID 106244540) has the molecular formula C12H17F3N2O and a molecular weight of 262.28 g/mol. Its IUPAC name is 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine.

Molecular Properties

Compound Name4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
PubChem CID106244540
Molecular FormulaC12H17F3N2O
Molecular Weight262.28 g/mol
Exact Mass262.13
IUPAC Name4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine
SMILESCOCC(N)CCNc1ccccc1C(F)(F)F
InChIInChI=1S/C12H17F3N2O/c1-18-8-9(16)6-7-17-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-8,16H2,1H3
InChIKeyXXVXYMPDFCRATD-UHFFFAOYSA-N
XLogP2.48
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-[2-(trifluoromethyl)phenyl]pentane-1,3-diamine
CID 113498113
N-[3-(2-methoxyethoxy)propyl]-2-(trifluoromethyl)aniline
CID 103409295
4-methoxy-1-[2-(trifluoromethyl)phenoxy]butan-2-amine
CID 117236717
N-(5-methylhexyl)-2-(trifluoromethyl)aniline
CID 115326059
N-[2-(2,2,2-trifluoroethoxy)ethyl]-2-(trifluoromethyl)aniline
CID 61492201
1-(2-methoxyethoxy)-3-[2-(trifluoromethyl)anilino]propan-2-ol
CID 106989058
2-[(3-amino-4-methoxybutyl)amino]-N-cyclopropylbenzenesulfonamide
CID 106244439
N-(3-propoxypropyl)-2-(trifluoromethyl)aniline
CID 82944074
2-amino-5-methoxy-N-[2-(trifluoromethyl)phenyl]pentanamide
CID 81082297
1-(4-amino-1-methoxybutan-2-yl)-3-[2-(trifluoromethyl)phenyl]urea
CID 106153716
N'-methyl-N'-propan-2-yl-N-[2-(trifluoromethyl)phenyl]butane-1,4-diamine
CID 62312600
4-[4-bromo-2-(trifluoromethyl)anilino]-1-methoxybutan-2-ol
CID 103875738

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The IUPAC name of 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine (CID 106244540) is 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine.
What is the SMILES notation for 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The canonical SMILES for 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine is COCC(N)CCNc1ccccc1C(F)(F)F.
What is the InChIKey of 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
The InChIKey is XXVXYMPDFCRATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O/c1-18-8-9(16)6-7-17-11-5-3-2-4-10(11)12(13,14)15/h2-5,9,17H,6-8,16H2,1H3.
What are the key properties of 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine?
4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine has a molecular weight of 262.28 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-N-[2-(trifluoromethyl)phenyl]butane-1,3-diamine is sourced from PubChem (CID 106244540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).