4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine

C16H25F3N2 — CID 66581896

IUPAC4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(C(N)C(F)(F)F)c1
InChIInChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-13)14(21)16(17,18)19/h8-10,14H,4-7,20-21H2,1-3H3
InChIKeyQTMXOVLZPNWISO-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.83
Rot. Bonds5

About 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine

4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine (PubChem CID 66581896) has the molecular formula C16H25F3N2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
PubChem CID66581896
Molecular FormulaC16H25F3N2
Molecular Weight302.38 g/mol
Exact Mass302.20
IUPAC Name4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine
SMILESCC(C)(C)c1cc(CCCCN)cc(C(N)C(F)(F)F)c1
InChIInChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-13)14(21)16(17,18)19/h8-10,14H,4-7,20-21H2,1-3H3
InChIKeyQTMXOVLZPNWISO-UHFFFAOYSA-N
XLogP3.83
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(1-aminoethyl)-5-tert-butylphenyl]butan-1-amine
CID 70645554
4-[3-tert-butyl-5-(3,3-dimethylbutan-2-yl)phenyl]butan-1-amine
CID 70646238
1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
CID 118527280
4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
CID 70646175
N-[1-[3-(4-aminobutyl)-5-tert-butylphenyl]-2,2-difluoroethyl]azetidin-3-amine
CID 70645566
4-[3-tert-butyl-5-(methylsulfinylmethyl)phenyl]butan-1-amine
CID 90210266
4-(3-tert-butyl-5-methylsulfinylphenyl)butan-1-amine
CID 90210294
(1S)-1-(3-tert-butylphenyl)-2,2,2-trifluoroethanamine
CID 66510224
N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
CID 70646193
2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethylurea
CID 70646192
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
4-[3-(aminomethyl)-5-tert-butyl-4-(trifluoromethyl)phenyl]butan-1-amine
CID 146212921

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine?
The IUPAC name of 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine (CID 66581896) is 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine.
What is the SMILES notation for 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine?
The canonical SMILES for 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine is CC(C)(C)c1cc(CCCCN)cc(C(N)C(F)(F)F)c1.
What is the InChIKey of 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine?
The InChIKey is QTMXOVLZPNWISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N2/c1-15(2,3)13-9-11(6-4-5-7-20)8-12(10-13)14(21)16(17,18)19/h8-10,14H,4-7,20-21H2,1-3H3.
What are the key properties of 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine?
4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine has a molecular weight of 302.38 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-amino-2,2,2-trifluoroethyl)-5-tert-butylphenyl]butan-1-amine is sourced from PubChem (CID 66581896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).