1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine

C17H19ClFNO — CID 102857502

IUPAC1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
SMILESCNC(CCOc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO/c1-20-14(10-11-21-15-7-3-2-4-8-15)12-13-6-5-9-16(18)17(13)19/h2-9,14,20H,10-12H2,1H3
InChIKeyBRTSKDXFTWYBBJ-UHFFFAOYSA-N
MW307.80 g/mol
LogP4.08
Rot. Bonds7

About 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine

1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine (PubChem CID 102857502) has the molecular formula C17H19ClFNO and a molecular weight of 307.80 g/mol. Its IUPAC name is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
PubChem CID102857502
Molecular FormulaC17H19ClFNO
Molecular Weight307.80 g/mol
Exact Mass307.11
IUPAC Name1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
SMILESCNC(CCOc1ccccc1)Cc1cccc(Cl)c1F
InChIInChI=1S/C17H19ClFNO/c1-20-14(10-11-21-15-7-3-2-4-8-15)12-13-6-5-9-16(18)17(13)19/h2-9,14,20H,10-12H2,1H3
InChIKeyBRTSKDXFTWYBBJ-UHFFFAOYSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-methyl-4-(2,2,2-trifluoroethoxy)butan-2-amine
CID 103148263
1-(3-chloro-2-fluorophenyl)-3-methoxy-N-methylpropan-2-amine
CID 82805474
1-(3-chloro-2-fluorophenyl)-N-methylheptan-2-amine
CID 82805674
1-(3-chloro-2-fluorophenyl)-N-methylundecan-2-amine
CID 82789169
1-(5-fluoro-2-methylphenyl)-N-methyl-4-phenoxybutan-2-amine
CID 105373609
1-(3-chloro-2-fluorophenyl)-N-methyl-3-phenylsulfanylpropan-2-amine
CID 102857633
1-(2-chloro-3-fluorophenyl)-3-(3-chloro-2-fluorophenyl)-N-methylpropan-2-amine
CID 115983977
1-(2-bromo-4-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine
CID 62608478
1-(3-chloro-2-fluorophenyl)-3-ethoxy-N-methylpropan-2-amine
CID 82805467
1-(3-chloro-2-fluorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-2-amine
CID 102857527
1-(3-chloro-2-fluorophenyl)-N-methyl-3-propan-2-ylsulfanylpropan-2-amine
CID 102857611
1-(3-chloro-2-fluorophenyl)-N-methylpent-4-en-2-amine
CID 82805465

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The IUPAC name of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine (CID 102857502) is 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine.
What is the SMILES notation for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The canonical SMILES for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine is CNC(CCOc1ccccc1)Cc1cccc(Cl)c1F.
What is the InChIKey of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
The InChIKey is BRTSKDXFTWYBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFNO/c1-20-14(10-11-21-15-7-3-2-4-8-15)12-13-6-5-9-16(18)17(13)19/h2-9,14,20H,10-12H2,1H3.
What are the key properties of 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine?
1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine has a molecular weight of 307.80 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-fluorophenyl)-N-methyl-4-phenoxybutan-2-amine is sourced from PubChem (CID 102857502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).