N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine

C16H23F3N2 — CID 91545889

IUPACN-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine
SMILES[H]/N=C(\CNCCCCCC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2/c1-2-3-4-5-9-21-12-15(20)11-13-7-6-8-14(10-13)16(17,18)19/h6-8,10,20-21H,2-5,9,11-12H2,1H3/b20-15-
InChIKeyUQWXRSXWRUJETQ-HKWRFOASSA-N
MW300.37 g/mol
LogP4.44
Rot. Bonds9

About N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine

N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine (PubChem CID 91545889) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine.

Molecular Properties

Compound NameN-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine
PubChem CID91545889
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC NameN-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine
SMILES[H]/N=C(\CNCCCCCC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H23F3N2/c1-2-3-4-5-9-21-12-15(20)11-13-7-6-8-14(10-13)16(17,18)19/h6-8,10,20-21H,2-5,9,11-12H2,1H3/b20-15-
InChIKeyUQWXRSXWRUJETQ-HKWRFOASSA-N
XLogP4.44
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Levofenfluramine
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[1-Methyl-2-(3-trifluoromethyl-phenyl)-ethyl]-(3-phenyl-propyl)-amine
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(-)-Fenfluramine hydrochloride
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4-(3-(Trifluoromethyl)phenyl)-1,2,3,6-tetrahydropyridine hydrochloride
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[(1R)-1-(cyclohexylmethyl)-2-(methylamino)ethyl]-[(2S)-4-methyl-2-[2-[3-(trifluoromethyl)phenyl]ethylamino]pentyl]amine
CID 24792600
(2S)-N2-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-phenylpropane-1,2-diamine
CID 44143131
N',N'-dimethyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diamine
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CID 3039455

Frequently Asked Questions

What is the IUPAC name of N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine?
The IUPAC name of N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine (CID 91545889) is N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine.
What is the SMILES notation for N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine?
The canonical SMILES for N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine is [H]/N=C(\CNCCCCCC)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine?
The InChIKey is UQWXRSXWRUJETQ-HKWRFOASSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-3-4-5-9-21-12-15(20)11-13-7-6-8-14(10-13)16(17,18)19/h6-8,10,20-21H,2-5,9,11-12H2,1H3/b20-15-.
What are the key properties of N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine?
N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine has a molecular weight of 300.37 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-imino-3-[3-(trifluoromethyl)phenyl]propyl]hexan-1-amine is sourced from PubChem (CID 91545889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).