(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine

C16H22F3NO — CID 107105341

IUPAC(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCCCNC/C(=C/c1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H22F3NO/c1-4-8-20-11-14(12(2)3)9-13-6-5-7-15(10-13)21-16(17,18)19/h5-7,9-10,12,20H,4,8,11H2,1-3H3/b14-9-
InChIKeyRKBQHUPOEGIRDU-ZROIWOOFSA-N
MW301.35 g/mol
LogP4.62
Rot. Bonds7

About (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine

(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine (PubChem CID 107105341) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine.

Molecular Properties

Compound Name(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
PubChem CID107105341
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine
SMILESCCCNC/C(=C/c1cccc(OC(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H22F3NO/c1-4-8-20-11-14(12(2)3)9-13-6-5-7-15(10-13)21-16(17,18)19/h5-7,9-10,12,20H,4,8,11H2,1-3H3/b14-9-
InChIKeyRKBQHUPOEGIRDU-ZROIWOOFSA-N
XLogP4.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(3-methoxyphenyl)methylidene]-3-methylbutan-1-amine
CID 79339792
N-ethyl-3-methyl-2-[(3-propoxyphenyl)methylidene]butan-1-amine
CID 79339427
2-[(3-cyclopropylphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79977825
(E)-N,2-dimethyl-3-[3-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 107105350
3-methyl-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylidene]butan-1-amine
CID 79342888
3-(3-ethoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79340193
N-(2-methoxyethyl)-3-methyl-2-[(3-methylphenyl)methylidene]butan-1-amine
CID 79347991
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79342187
N,3-dimethyl-2-[(3-phenoxyphenyl)methylidene]butan-1-amine
CID 79341732
2-[(3-bromophenyl)methylidene]-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79347877
2-[(2-fluorophenyl)methylidene]-3-methyl-N-propylbutan-1-amine
CID 79339795
methane;3-(trifluoromethoxy)benzaldehyde
CID 143923091

Frequently Asked Questions

What is the IUPAC name of (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The IUPAC name of (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine (CID 107105341) is (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine.
What is the SMILES notation for (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The canonical SMILES for (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine is CCCNC/C(=C/c1cccc(OC(F)(F)F)c1)C(C)C.
What is the InChIKey of (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
The InChIKey is RKBQHUPOEGIRDU-ZROIWOOFSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-4-8-20-11-14(12(2)3)9-13-6-5-7-15(10-13)21-16(17,18)19/h5-7,9-10,12,20H,4,8,11H2,1-3H3/b14-9-.
What are the key properties of (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine?
(2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine has a molecular weight of 301.35 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-methyl-N-propyl-2-[[3-(trifluoromethoxy)phenyl]methylidene]butan-1-amine is sourced from PubChem (CID 107105341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).