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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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).