1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

C16H22FN3S — CID 115996809

IUPAC1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCNC(c1ccccc1F)C(C)CN(C)Cc1cscn1
InChIInChI=1S/C16H22FN3S/c1-12(8-20(3)9-13-10-21-11-19-13)16(18-2)14-6-4-5-7-15(14)17/h4-7,10-12,16,18H,8-9H2,1-3H3
InChIKeyFBRHPQLOBMLJMZ-UHFFFAOYSA-N
MW307.44 g/mol
LogP3.31
Rot. Bonds7

About 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine

1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (PubChem CID 115996809) has the molecular formula C16H22FN3S and a molecular weight of 307.44 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
PubChem CID115996809
Molecular FormulaC16H22FN3S
Molecular Weight307.44 g/mol
Exact Mass307.15
IUPAC Name1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
SMILESCNC(c1ccccc1F)C(C)CN(C)Cc1cscn1
InChIInChI=1S/C16H22FN3S/c1-12(8-20(3)9-13-10-21-11-19-13)16(18-2)14-6-4-5-7-15(14)17/h4-7,10-12,16,18H,8-9H2,1-3H3
InChIKeyFBRHPQLOBMLJMZ-UHFFFAOYSA-N
XLogP3.31
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-ethyl-1-(2-fluorophenyl)-N,N',2-trimethylpropane-1,3-diamine
CID 112679820
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 115996979
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(2-methylsulfonylethyl)propane-1,3-diamine
CID 115997000
1-(2-fluorophenyl)-N'-(3-methoxypropyl)-N,N',2-trimethylpropane-1,3-diamine
CID 115996926
N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine
CID 62427011
N'-butan-2-yl-N'-ethyl-1-(2-fluorophenyl)-N,2-dimethylpropane-1,3-diamine
CID 115996733
3-bromo-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 64996041
1-(2-fluorophenyl)-N,2-dimethylbutane-1,4-diamine
CID 116949640
N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)pentane-1,5-diamine
CID 104682080
N'-cyclopropyl-1-(2-fluorophenyl)-N,2-dimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 115996833
N'-ethyl-1-(2-fluorophenyl)-N,2-dimethyl-N'-(2,2,2-trifluoroethyl)propane-1,3-diamine
CID 115996806
1-(2-fluorophenyl)-N',2-dimethyl-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 115996768

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine (CID 115996809) is 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is CNC(c1ccccc1F)C(C)CN(C)Cc1cscn1.
What is the InChIKey of 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
The InChIKey is FBRHPQLOBMLJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3S/c1-12(8-20(3)9-13-10-21-11-19-13)16(18-2)14-6-4-5-7-15(14)17/h4-7,10-12,16,18H,8-9H2,1-3H3.
What are the key properties of 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine?
1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine has a molecular weight of 307.44 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N,N',2-trimethyl-N'-(1,3-thiazol-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 115996809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).