N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine

C38H30F34N2 — CID 11815681

IUPACN,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
SMILESC[C@@H](c1ccccc1)N(CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C)c1ccccc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H30F34N2/c1-19(21-9-5-3-6-10-21)73(15-13-23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)35(63,64)37(67,68)69)17-18-74(20(2)22-11-7-4-8-12-22)16-14-24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(61,62)36(65,66)38(70,71)72/h3-12,19-20H,13-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyBMSTZPFHLICEGU-PMACEKPBSA-N
MW1160.60 g/mol
LogP15.91
Rot. Bonds25

About N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine

N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine (PubChem CID 11815681) has the molecular formula C38H30F34N2 and a molecular weight of 1160.60 g/mol. Its IUPAC name is N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
PubChem CID11815681
Molecular FormulaC38H30F34N2
Molecular Weight1160.60 g/mol
Exact Mass1160.19
IUPAC NameN,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine
SMILESC[C@@H](c1ccccc1)N(CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C)c1ccccc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C38H30F34N2/c1-19(21-9-5-3-6-10-21)73(15-13-23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)35(63,64)37(67,68)69)17-18-74(20(2)22-11-7-4-8-12-22)16-14-24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(61,62)36(65,66)38(70,71)72/h3-12,19-20H,13-18H2,1-2H3/t19-,20-/m0/s1
InChIKeyBMSTZPFHLICEGU-PMACEKPBSA-N
XLogP15.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001160.60
LogP ≤ 515.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine?
The IUPAC name of N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine (CID 11815681) is N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine?
The canonical SMILES for N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine is C[C@@H](c1ccccc1)N(CCN(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[C@@H](C)c1ccccc1)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine?
The InChIKey is BMSTZPFHLICEGU-PMACEKPBSA-N. The full InChI is InChI=1S/C38H30F34N2/c1-19(21-9-5-3-6-10-21)73(15-13-23(39,40)25(43,44)27(47,48)29(51,52)31(55,56)33(59,60)35(63,64)37(67,68)69)17-18-74(20(2)22-11-7-4-8-12-22)16-14-24(41,42)26(45,46)28(49,50)30(53,54)32(57,58)34(61,62)36(65,66)38(70,71)72/h3-12,19-20H,13-18H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine?
N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine has a molecular weight of 1160.60 g/mol, XLogP of 15.91, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-N,N'-bis[(1S)-1-phenylethyl]ethane-1,2-diamine is sourced from PubChem (CID 11815681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).