3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine

C17H18F3NO — CID 110447577

IUPAC3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3NO/c1-10(7-8-21)11-3-6-15(22-2)13(9-11)12-4-5-14(18)17(20)16(12)19/h3-6,9-10H,7-8,21H2,1-2H3
InChIKeyJDQGRRUPKDKVBU-UHFFFAOYSA-N
MW309.33 g/mol
LogP4.23
Rot. Bonds5

About 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine

3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine (PubChem CID 110447577) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine
PubChem CID110447577
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine
SMILESCOc1ccc(C(C)CCN)cc1-c1ccc(F)c(F)c1F
InChIInChI=1S/C17H18F3NO/c1-10(7-8-21)11-3-6-15(22-2)13(9-11)12-4-5-14(18)17(20)16(12)19/h3-6,9-10H,7-8,21H2,1-2H3
InChIKeyJDQGRRUPKDKVBU-UHFFFAOYSA-N
XLogP4.23
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)butan-1-amine
CID 3056378
3-(3,4-dimethoxyphenyl)butan-1-amine;hydrochloride
CID 3056377
3-(3-ethoxy-4-methoxyphenyl)butan-1-amine
CID 116989291
3-[5-(difluoromethyl)-2-methoxyphenyl]butan-1-amine
CID 117330475
3-[4-methoxy-3-(3-nitrophenyl)phenyl]butan-1-amine
CID 82542490
3-(3-fluoro-2,6-dimethoxyphenyl)butan-1-amine
CID 117327116
3-[3-methoxy-4-(methoxymethyl)phenyl]butan-1-amine
CID 117320551
3-(3-fluoro-4,5-dimethoxyphenyl)butan-1-amine
CID 117327114
(1R)-1-(4-fluoro-3-methoxyphenyl)propane-1,3-diamine
CID 171205851
3-[3-(3,4-dimethoxyphenyl)phenyl]butan-1-amine
CID 82542335
3-[4-fluoro-3-(2,3,4-trifluorophenyl)phenyl]butanoic acid
CID 110447449
3-(3-cyclohexyl-4-methoxyphenyl)butan-1-amine
CID 117408772

Frequently Asked Questions

What is the IUPAC name of 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine?
The IUPAC name of 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine (CID 110447577) is 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine.
What is the SMILES notation for 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine?
The canonical SMILES for 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine is COc1ccc(C(C)CCN)cc1-c1ccc(F)c(F)c1F.
What is the InChIKey of 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine?
The InChIKey is JDQGRRUPKDKVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c1-10(7-8-21)11-3-6-15(22-2)13(9-11)12-4-5-14(18)17(20)16(12)19/h3-6,9-10H,7-8,21H2,1-2H3.
What are the key properties of 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine?
3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine has a molecular weight of 309.33 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methoxy-3-(2,3,4-trifluorophenyl)phenyl]butan-1-amine is sourced from PubChem (CID 110447577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).