(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine

C18H28F3NO — CID 154553827

IUPAC(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCCCCCCOc1ccc(CC[C@H](C)N)cc1C(F)(F)F
InChIInChI=1S/C18H28F3NO/c1-3-4-5-6-7-12-23-17-11-10-15(9-8-14(2)22)13-16(17)18(19,20)21/h10-11,13-14H,3-9,12,22H2,1-2H3/t14-/m0/s1
InChIKeyKGZSBJSUJMRKJW-AWEZNQCLSA-N
MW331.42 g/mol
LogP5.33
Rot. Bonds10

About (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine

(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine (PubChem CID 154553827) has the molecular formula C18H28F3NO and a molecular weight of 331.42 g/mol. Its IUPAC name is (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
PubChem CID154553827
Molecular FormulaC18H28F3NO
Molecular Weight331.42 g/mol
Exact Mass331.21
IUPAC Name(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
SMILESCCCCCCCOc1ccc(CC[C@H](C)N)cc1C(F)(F)F
InChIInChI=1S/C18H28F3NO/c1-3-4-5-6-7-12-23-17-11-10-15(9-8-14(2)22)13-16(17)18(19,20)21/h10-11,13-14H,3-9,12,22H2,1-2H3/t14-/m0/s1
InChIKeyKGZSBJSUJMRKJW-AWEZNQCLSA-N
XLogP5.33
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382
4-(3-chloro-4-nonoxyphenyl)butan-2-amine
CID 83951315
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
methyl 3-[4-heptoxy-3-(trifluoromethyl)phenyl]propanoate
CID 143869085
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]propan-2-amine
CID 63319928
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde
CID 87598389
4-(3-chloro-4-propoxyphenyl)butan-2-amine
CID 83952879
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590
2-amino-2-[4-octoxy-3-(trifluoromethyl)phenyl]acetaldehyde;hydrochloride
CID 87598388

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine?
The IUPAC name of (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine (CID 154553827) is (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine.
What is the SMILES notation for (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine?
The canonical SMILES for (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine is CCCCCCCOc1ccc(CC[C@H](C)N)cc1C(F)(F)F.
What is the InChIKey of (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine?
The InChIKey is KGZSBJSUJMRKJW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28F3NO/c1-3-4-5-6-7-12-23-17-11-10-15(9-8-14(2)22)13-16(17)18(19,20)21/h10-11,13-14H,3-9,12,22H2,1-2H3/t14-/m0/s1.
What are the key properties of (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine?
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine has a molecular weight of 331.42 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine is sourced from PubChem (CID 154553827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).