N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine

C12H18F3N — CID 70842357

IUPACN-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
SMILESCCCNC(C)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N/c1-3-7-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyPGNYVAYJPLQCEM-UHFFFAOYSA-N
MW233.28 g/mol
LogP3.44
Rot. Bonds4

About N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine (PubChem CID 70842357) has the molecular formula C12H18F3N and a molecular weight of 233.28 g/mol. Its IUPAC name is N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
PubChem CID70842357
Molecular FormulaC12H18F3N
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC NameN-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
SMILESCCCNC(C)C1C=CC=C(C(F)(F)F)C1
InChIInChI=1S/C12H18F3N/c1-3-7-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h4-6,9-10,16H,3,7-8H2,1-2H3
InChIKeyPGNYVAYJPLQCEM-UHFFFAOYSA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S,6R)-4,4-dimethyl-2-[(1E,3E)-nona-1,3-dienyl]-6-(trifluoromethyl)piperidine
CID 134865894
3-ethyl-5-fluoro-3a,7a-dihydro-1H-indole
CID 59950841
(4R)-4-fluoro-2-[(1R)-5-fluorocyclohexa-2,4-dien-1-yl]pyrrolidine
CID 66694342
(2S,4R)-4-fluoro-2-(5-fluorocyclohexa-2,4-dien-1-yl)pyrrolidine
CID 66695539
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
4-[4-(Trifluoromethyl)cyclohexa-1,5-dien-1-yl]piperidine
CID 68363150
6-(Trifluoromethyl)-11-azabicyclo[7.3.1]trideca-2,4,6-triene
CID 69530943
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
(2R)-2-[(5-fluoro-4-methylcyclohexa-2,4-dien-1-yl)methyl]-4-methylpyrrolidine
CID 70867666
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
(4E)-N-butyl-4-[(Z)-prop-1-enyl]-5-(trifluoromethyl)hepta-4,6-dien-1-amine
CID 89320137
1-N-(3,3-difluorobutan-2-yl)-1,2,8,8a-tetrahydronaphthalene-1,8-diamine
CID 89636877

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine (CID 70842357) is N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine is CCCNC(C)C1C=CC=C(C(F)(F)F)C1.
What is the InChIKey of N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine?
The InChIKey is PGNYVAYJPLQCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N/c1-3-7-16-9(2)10-5-4-6-11(8-10)12(13,14)15/h4-6,9-10,16H,3,7-8H2,1-2H3.
What are the key properties of N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine?
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine has a molecular weight of 233.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine is sourced from PubChem (CID 70842357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).