[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate

C16H22Cl2F3N3O3 — CID 10526703

IUPAC[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H21Cl2N3O.C2HF3O2/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(20)18-17;3-2(4,5)1(6)7/h4-7H,1-3,8-11,17H2,(H,18,20);(H,6,7)
InChIKeyJGLYMDGBKWFQBU-UHFFFAOYSA-N
MW432.27 g/mol
LogP0.87
Rot. Bonds9

About [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate

[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate (PubChem CID 10526703) has the molecular formula C16H22Cl2F3N3O3 and a molecular weight of 432.27 g/mol. Its IUPAC name is [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
PubChem CID10526703
Molecular FormulaC16H22Cl2F3N3O3
Molecular Weight432.27 g/mol
Exact Mass431.10
IUPAC Name[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H21Cl2N3O.C2HF3O2/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(20)18-17;3-2(4,5)1(6)7/h4-7H,1-3,8-11,17H2,(H,18,20);(H,6,7)
InChIKeyJGLYMDGBKWFQBU-UHFFFAOYSA-N
XLogP0.87
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;hydrobromide
CID 68943656
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
2-[(2-aminoacetyl)amino]acetic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 86600844
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388860
[5-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]acetyl]amino]-1-hydroxy-1-phosphonopentyl]phosphonic acid
CID 19388864
(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid
CID 66967878
3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]-N-[5-[[3-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]benzoyl]amino]pentyl]benzamide
CID 11958333
4-[4-[bis(2-chloroethyl)amino]phenyl]butanoic acid;2-phenylbutanoic acid
CID 175046980
[4-[[2-[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoyloxy]acetyl]amino]-1-hydroxy-1-phosphonobutyl]phosphonic acid
CID 19388865
4-[4-[bis(chloromethyl)amino]phenyl]butanoic acid
CID 58706117
4-(6-aminohexyl)-N,N-bis(2-chloroethyl)aniline
CID 14650304
4-[4-[bis(2-chloroethyl)amino]phenyl]-N-[3-[[(2R,3S,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-oxopropyl]butanamide
CID 69115990

Frequently Asked Questions

What is the IUPAC name of [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate (CID 10526703) is [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]NC(=O)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate?
The InChIKey is JGLYMDGBKWFQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N3O.C2HF3O2/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(20)18-17;3-2(4,5)1(6)7/h4-7H,1-3,8-11,17H2,(H,18,20);(H,6,7).
What are the key properties of [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate?
[4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate has a molecular weight of 432.27 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[bis(2-chloroethyl)amino]phenyl]butanoylamino]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10526703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).