(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine

C11H16ClFN2 — CID 130299563

IUPAC(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CC[C@H](N)c1cccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2/c1-15(2)7-6-10(14)8-4-3-5-9(12)11(8)13/h3-5,10H,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyAKXDOYHGNPNAIN-JTQLQIEISA-N
MW230.71 g/mol
LogP2.43
Rot. Bonds4

About (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine

(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine (PubChem CID 130299563) has the molecular formula C11H16ClFN2 and a molecular weight of 230.71 g/mol. Its IUPAC name is (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound Name(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
PubChem CID130299563
Molecular FormulaC11H16ClFN2
Molecular Weight230.71 g/mol
Exact Mass230.10
IUPAC Name(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CC[C@H](N)c1cccc(Cl)c1F
InChIInChI=1S/C11H16ClFN2/c1-15(2)7-6-10(14)8-4-3-5-9(12)11(8)13/h3-5,10H,6-7,14H2,1-2H3/t10-/m0/s1
InChIKeyAKXDOYHGNPNAIN-JTQLQIEISA-N
XLogP2.43
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.71
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(4-Chlorophenyl)propan-1-amine
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(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylpropyl)azetidin-2-yl]methanamine
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(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine (CID 130299563) is (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine is CN(C)CC[C@H](N)c1cccc(Cl)c1F.
What is the InChIKey of (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is AKXDOYHGNPNAIN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16ClFN2/c1-15(2)7-6-10(14)8-4-3-5-9(12)11(8)13/h3-5,10H,6-7,14H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine?
(1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 230.71 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chloro-2-fluorophenyl)-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 130299563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).