(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine

C17H23ClF3N — CID 66767335

IUPAC(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
SMILESC=C(C(C)C)[C@H](CNC(C)C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H23ClF3N/c1-10(2)12(5)14(9-22-11(3)4)13-6-7-16(18)15(8-13)17(19,20)21/h6-8,10-11,14,22H,5,9H2,1-4H3/t14-/m0/s1
InChIKeyVZQORBKDCVDHML-AWEZNQCLSA-N
MW333.83 g/mol
LogP5.65
Rot. Bonds6

About (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine

(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine (PubChem CID 66767335) has the molecular formula C17H23ClF3N and a molecular weight of 333.83 g/mol. Its IUPAC name is (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
PubChem CID66767335
Molecular FormulaC17H23ClF3N
Molecular Weight333.83 g/mol
Exact Mass333.15
IUPAC Name(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine
SMILESC=C(C(C)C)[C@H](CNC(C)C)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C17H23ClF3N/c1-10(2)12(5)14(9-22-11(3)4)13-6-7-16(18)15(8-13)17(19,20)21/h6-8,10-11,14,22H,5,9H2,1-4H3/t14-/m0/s1
InChIKeyVZQORBKDCVDHML-AWEZNQCLSA-N
XLogP5.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.83
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-chlorophenyl)-4-methylpentyl]-1-methylpiperidin-4-amine
CID 17583254
p-Chloromethamphetamine
CID 3128
N-Desmethylsibutramine
CID 10199199
(RS/SR)-2-[1-(4-chlorophenyl)ethyl]piperidine
CID 16102749
(RS/SR)-2-[1-(4-chlorophenyl)propyl]piperidine
CID 16102750
(RS/SR)-2-[1-(4-chlorophenyl)butyl]piperidine
CID 16102751
(RS/SR)-2-[1-(4-chlorophenyl)pentyl]piperidine
CID 16102753
(RS/SR)-2-[1-(4-chlorophenyl)hexyl]piperidine
CID 16102754
(1-(4-Chlorophenyl)propan-2-yl)(ethyl)amine
CID 526656
(RR/SS)-2-[1-(4-chlorophenyl)-3-methylbutyl]piperodine
CID 11499957
(RR/SS)-2-[1-(3-chlorophenyl)-3-methylbutyl]piperidine
CID 11499958
(RR/SS)-2-[1-(4-chlorophenyl)-2-methylpropyl]piperidine
CID 16102752

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine?
The IUPAC name of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine (CID 66767335) is (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine?
The canonical SMILES for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine is C=C(C(C)C)[C@H](CNC(C)C)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine?
The InChIKey is VZQORBKDCVDHML-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H23ClF3N/c1-10(2)12(5)14(9-22-11(3)4)13-6-7-16(18)15(8-13)17(19,20)21/h6-8,10-11,14,22H,5,9H2,1-4H3/t14-/m0/s1.
What are the key properties of (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine?
(2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine has a molecular weight of 333.83 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-methylidene-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 66767335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).