N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine

C13H20F3N — CID 156864320

IUPACN,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N/c1-9(8-17-3)10(2)11-4-6-12(7-5-11)13(14,15)16/h4,6,9-10,17H,5,7-8H2,1-3H3
InChIKeyVIESKAXAGHBBHS-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.69
Rot. Bonds4

About N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine

N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine (PubChem CID 156864320) has the molecular formula C13H20F3N and a molecular weight of 247.30 g/mol. Its IUPAC name is N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine.

Molecular Properties

Compound NameN,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine
PubChem CID156864320
Molecular FormulaC13H20F3N
Molecular Weight247.30 g/mol
Exact Mass247.15
IUPAC NameN,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine
SMILESCNCC(C)C(C)C1=CC=C(C(F)(F)F)CC1
InChIInChI=1S/C13H20F3N/c1-9(8-17-3)10(2)11-4-6-12(7-5-11)13(14,15)16/h4,6,9-10,17H,5,7-8H2,1-3H3
InChIKeyVIESKAXAGHBBHS-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-methyl-1-(2,4,6-trimethylcyclohex-3-en-1-yl)methanamine
CID 2855350
3-[(1R)-4-methylcyclohex-3-en-1-yl]-N-propylbutan-1-amine
CID 24850676
[(2,6-Dimethylcyclohex-2-en-1-yl)methyl](methyl)amine
CID 130645649
[(2,4-Dimethylcyclohex-3-en-1-yl)methyl](methyl)amine
CID 177798578
(2R)-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 68112155
(2R)-4-methyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70327342
N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
(2R,3R)-3-ethyl-2-[4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperidine
CID 70903487
cis-(1R,2R)-2-(4-fluorocyclohexa-2,4-dien-1-yl)-N-methylcyclopentan-1-amine
CID 89089180
3-[3-Tert-butyl-5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-2-methylpropan-1-amine
CID 123175642
4-ethyl-2-(1-fluoro-2-methylprop-2-enyl)-N-methylhept-4-en-1-amine
CID 123263201
3-ethylidene-5-methyl-4-prop-1-enyl-N-[4-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]butyl]hepta-4,6-dien-2-amine
CID 123464797

Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The IUPAC name of N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine (CID 156864320) is N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine.
What is the SMILES notation for N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The canonical SMILES for N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine is CNCC(C)C(C)C1=CC=C(C(F)(F)F)CC1.
What is the InChIKey of N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine?
The InChIKey is VIESKAXAGHBBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N/c1-9(8-17-3)10(2)11-4-6-12(7-5-11)13(14,15)16/h4,6,9-10,17H,5,7-8H2,1-3H3.
What are the key properties of N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine?
N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine has a molecular weight of 247.30 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]butan-1-amine is sourced from PubChem (CID 156864320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).