N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid

C11H13ClF6N2O3S — CID 175688148

IUPACN',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid
SMILESNCCCN(C(F)(F)F)C(F)(F)F.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S.C5H8F6N2/c7-5-1-3-6(4-2-5)11(8,9)10;6-4(7,8)13(3-1-2-12)5(9,10)11/h1-4H,(H,8,9,10);1-3,12H2
InChIKeySCIFHBSVOWOLCN-UHFFFAOYSA-N
MW402.74 g/mol
LogP3.26
Rot. Bonds4

About N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid

N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid (PubChem CID 175688148) has the molecular formula C11H13ClF6N2O3S and a molecular weight of 402.74 g/mol. Its IUPAC name is N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid.

Molecular Properties

Compound NameN',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid
PubChem CID175688148
Molecular FormulaC11H13ClF6N2O3S
Molecular Weight402.74 g/mol
Exact Mass402.02
IUPAC NameN',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid
SMILESNCCCN(C(F)(F)F)C(F)(F)F.O=S(=O)(O)c1ccc(Cl)cc1
InChIInChI=1S/C6H5ClO3S.C5H8F6N2/c7-5-1-3-6(4-2-5)11(8,9)10;6-4(7,8)13(3-1-2-12)5(9,10)11/h1-4H,(H,8,9,10);1-3,12H2
InChIKeySCIFHBSVOWOLCN-UHFFFAOYSA-N
XLogP3.26
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.74
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-chlorobenzenesulfonic acid;hydrazine
CID 157127100
cadmium;4-chlorobenzenesulfonic acid
CID 54603804
benzene;4-chlorobenzenesulfonic acid
CID 159988924
4-chlorobenzenesulfonic acid azide
CID 159777242
4-chlorobenzenesulfonic acid;methylsulfanylmethane
CID 175442785
(4-chlorophenyl)-imino-oxo-(trifluoromethyl)-lambda6-sulfane
CID 15587414
N-(3-aminopropyl)-3-(4-chlorophenyl)sulfonyl-N-methylpropanamide
CID 64698778
4-(4-aminobutyl)benzenesulfonic acid;hydrochloride
CID 175392230
4-(9-aminononyl)benzenesulfonic acid
CID 57192247
4-[2-(2-aminoethylamino)ethylamino]benzenesulfonic acid
CID 22146793
5-(4-chlorophenyl)sulfonylpentan-1-amine
CID 22617016
sodium;4-(9-aminononyl)benzenesulfonic acid;hydride
CID 173354445

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid?
The IUPAC name of N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid (CID 175688148) is N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid.
What is the SMILES notation for N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid?
The canonical SMILES for N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid is NCCCN(C(F)(F)F)C(F)(F)F.O=S(=O)(O)c1ccc(Cl)cc1.
What is the InChIKey of N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid?
The InChIKey is SCIFHBSVOWOLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5ClO3S.C5H8F6N2/c7-5-1-3-6(4-2-5)11(8,9)10;6-4(7,8)13(3-1-2-12)5(9,10)11/h1-4H,(H,8,9,10);1-3,12H2.
What are the key properties of N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid?
N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid has a molecular weight of 402.74 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(trifluoromethyl)propane-1,3-diamine;4-chlorobenzenesulfonic acid is sourced from PubChem (CID 175688148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).