N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride

C17H25ClF3N — CID 87555857

IUPACN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
SMILESC=CC(=C)C.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3N.C5H8.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-4-5(2)3;/h4-6,8-9,16H,3,7H2,1-2H3;4H,1-2H2,3H3;1H
InChIKeyCLAPUTMBQUNZDQ-UHFFFAOYSA-N
MW335.84 g/mol
LogP5.42
Rot. Bonds5

About N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride

N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride (PubChem CID 87555857) has the molecular formula C17H25ClF3N and a molecular weight of 335.84 g/mol. Its IUPAC name is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride.

Molecular Properties

Compound NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
PubChem CID87555857
Molecular FormulaC17H25ClF3N
Molecular Weight335.84 g/mol
Exact Mass335.16
IUPAC NameN-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride
SMILESC=CC(=C)C.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl
InChIInChI=1S/C12H16F3N.C5H8.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-4-5(2)3;/h4-6,8-9,16H,3,7H2,1-2H3;4H,1-2H2,3H3;1H
InChIKeyCLAPUTMBQUNZDQ-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.84
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydroxysulfanylethane
CID 143236210
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N-ethyl-4-methyl-1-[3-(trifluoromethyl)phenyl]pent-3-en-2-amine
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CID 62600569
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CID 20838478
N-ethyl-1-propan-2-ylsulfanyl-3-[3-(trifluoromethyl)phenyl]propan-2-amine
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(2S)-N-(pyridin-4-ylmethyl)-1-[3-(trifluoromethyl)phenyl]propan-2-amine
CID 42563452
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl (E)-2-methylbut-2-enoate
CID 6435294
(2S)-2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride?
The IUPAC name of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride (CID 87555857) is N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride.
What is the SMILES notation for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride?
The canonical SMILES for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride is C=CC(=C)C.CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride?
The InChIKey is CLAPUTMBQUNZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N.C5H8.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;1-4-5(2)3;/h4-6,8-9,16H,3,7H2,1-2H3;4H,1-2H2,3H3;1H.
What are the key properties of N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride?
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride has a molecular weight of 335.84 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;2-methylbuta-1,3-diene;hydrochloride is sourced from PubChem (CID 87555857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).