1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine

C12H21F3N2 — CID 114490163

IUPAC1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine
SMILESCCCC(N)CCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-2-3-11(16)6-9-17-7-4-10(5-8-17)12(13,14)15/h4,11H,2-3,5-9,16H2,1H3
InChIKeyYMVJDYGKEGYOMN-UHFFFAOYSA-N
MW250.31 g/mol
LogP2.70
Rot. Bonds5

About 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine

1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine (PubChem CID 114490163) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine
PubChem CID114490163
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine
SMILESCCCC(N)CCN1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2/c1-2-3-11(16)6-9-17-7-4-10(5-8-17)12(13,14)15/h4,11H,2-3,5-9,16H2,1H3
InChIKeyYMVJDYGKEGYOMN-UHFFFAOYSA-N
XLogP2.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methyl-1,2,3,6-tetrahydropyridin-4-yl)ethan-1-amine
CID 71758631
5-fluoro-3-N,3-N-dimethylcyclohex-4-ene-1,3-diamine
CID 89039036
N-methyl-3-(trifluoromethyl)cyclohex-2-en-1-amine
CID 89073810
(Z,5Z)-2-N-(2,2-difluorobutyl)-5-ethylidene-8-fluoro-2-N-methyloct-3-ene-2,7-diamine
CID 129313875
(1S,2S)-1-N-tert-butyl-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134429382
(1R,2R)-2-N-tert-butyl-1-N,1-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134429404
(1S,2S)-1-N,1-N,2-N-trimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134429440
(1S,2S)-2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134438056
(1R,2R)-1-N,1-N,2-N-trimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 134459118
1-[(3E)-3-ethyl-2,2-difluorohexa-3,5-dienyl]piperidin-4-amine
CID 137467745
2-N,2-N-dimethyl-4-(trifluoromethyl)cyclohex-4-ene-1,2-diamine
CID 140862768
N-[[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]methyl]propan-2-amine
CID 145011959

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine?
The IUPAC name of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine (CID 114490163) is 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine.
What is the SMILES notation for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine?
The canonical SMILES for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine is CCCC(N)CCN1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine?
The InChIKey is YMVJDYGKEGYOMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-2-3-11(16)6-9-17-7-4-10(5-8-17)12(13,14)15/h4,11H,2-3,5-9,16H2,1H3.
What are the key properties of 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine?
1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine has a molecular weight of 250.31 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]hexan-3-amine is sourced from PubChem (CID 114490163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).