(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine

C14H21F6N3 — CID 163878228

IUPAC(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine
SMILESNCCC[C@H](N)CNCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C14H21F6N3/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-23-8-12(22)2-1-3-21/h4-5,10,12,23H,1-3,6-8,21-22H2/t10?,12-/m0/s1
InChIKeyPQUAXNNTTFLKGU-KFJBMODSSA-N
MW345.33 g/mol
LogP2.64
Rot. Bonds7

About (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine

(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine (PubChem CID 163878228) has the molecular formula C14H21F6N3 and a molecular weight of 345.33 g/mol. Its IUPAC name is (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine.

Molecular Properties

Compound Name(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine
PubChem CID163878228
Molecular FormulaC14H21F6N3
Molecular Weight345.33 g/mol
Exact Mass345.16
IUPAC Name(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine
SMILESNCCC[C@H](N)CNCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1
InChIInChI=1S/C14H21F6N3/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-23-8-12(22)2-1-3-21/h4-5,10,12,23H,1-3,6-8,21-22H2/t10?,12-/m0/s1
InChIKeyPQUAXNNTTFLKGU-KFJBMODSSA-N
XLogP2.64
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine with MolForge

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Related Compounds

N-[1-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]ethyl]propan-1-amine
CID 70842357
1-[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylethanamine
CID 91012112
6-(1,1-Difluoroethyl)-4-propan-2-yl-1,2,3,6-tetrahydropyridine
CID 118357208
N-[2-(4-fluoropiperidin-1-yl)ethyl]-2,4,7-trimethylocta-4,6-dien-3-amine
CID 123373633
(1Z,3E)-3-(trifluoromethyl)-1-[4-(trifluoromethyl)-6-[4-(trifluoromethyl)-1,2,3,6-tetrahydropyridin-2-yl]-1,2-dihydropyridin-2-yl]penta-1,3-dien-1-amine
CID 138626041
4-methyl-N-[(2Z,4E)-4-(trifluoromethyl)hepta-2,4-dienyl]cyclohex-2-en-1-amine
CID 144203473
1-[3-(aminomethyl)-5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]-N-methylcyclopropan-1-amine
CID 163430158
(2S,5S)-2-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]-4,4-difluoro-5-methylpiperidine
CID 167033485
N'-[4-(difluoromethyl)-6-ethylcyclohepta-2,4-dien-1-yl]-N-methylethane-1,2-diamine
CID 169615289
N'-[(6R)-2-fluoro-4,6-dimethylcycloocta-2,4-dien-1-yl]ethane-1,2-diamine
CID 173820633
1-[[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]methyl]piperazine
CID 175814400
(2S)-1-cyclopropyl-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-2-amine
CID 112737123

Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine?
The IUPAC name of (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine (CID 163878228) is (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine.
What is the SMILES notation for (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine?
The canonical SMILES for (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine is NCCC[C@H](N)CNCC1=CC(C(F)(F)F)CC(C(F)(F)F)=C1.
What is the InChIKey of (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine?
The InChIKey is PQUAXNNTTFLKGU-KFJBMODSSA-N. The full InChI is InChI=1S/C14H21F6N3/c15-13(16,17)10-4-9(5-11(6-10)14(18,19)20)7-23-8-12(22)2-1-3-21/h4-5,10,12,23H,1-3,6-8,21-22H2/t10?,12-/m0/s1.
What are the key properties of (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine?
(2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine has a molecular weight of 345.33 g/mol, XLogP of 2.64, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-[[3,5-bis(trifluoromethyl)cyclohexa-1,5-dien-1-yl]methyl]pentane-1,2,5-triamine is sourced from PubChem (CID 163878228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).