1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine

C42H60F6N4 — CID 58480980

IUPAC1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
SMILESCCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC(F)(F)F)cc2)c2ccc(N(CCCC)CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C42H60F6N4/c1-5-9-29-49(30-10-6-2)35-15-21-38(22-16-35)52(39-23-17-36(18-24-39)50(31-11-7-3)33-13-27-41(43,44)45)40-25-19-37(20-26-40)51(32-12-8-4)34-14-28-42(46,47)48/h15-26H,5-14,27-34H2,1-4H3
InChIKeyCGCMTPKFBOQPSA-UHFFFAOYSA-N
MW734.96 g/mol
LogP13.46
Rot. Bonds24

About 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine

1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine (PubChem CID 58480980) has the molecular formula C42H60F6N4 and a molecular weight of 734.96 g/mol. Its IUPAC name is 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
PubChem CID58480980
Molecular FormulaC42H60F6N4
Molecular Weight734.96 g/mol
Exact Mass734.47
IUPAC Name1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine
SMILESCCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC(F)(F)F)cc2)c2ccc(N(CCCC)CCCC(F)(F)F)cc2)cc1
InChIInChI=1S/C42H60F6N4/c1-5-9-29-49(30-10-6-2)35-15-21-38(22-16-35)52(39-23-17-36(18-24-39)50(31-11-7-3)33-13-27-41(43,44)45)40-25-19-37(20-26-40)51(32-12-8-4)34-14-28-42(46,47)48/h15-26H,5-14,27-34H2,1-4H3
InChIKeyCGCMTPKFBOQPSA-UHFFFAOYSA-N
XLogP13.46
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.96
LogP ≤ 513.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N,N-dibutyl-4-fluoroaniline
CID 15399711
4-N-[4-[4-[fluoro(4,4,4-trifluorobutyl)amino]-N-[4-[fluoro(4,4,4-trifluorobutyl)amino]phenyl]anilino]phenyl]-1-N-methyl-4-N-[4-[methyl(4,4,4-trifluorobutyl)amino]phenyl]-1-N-(4,4,4-trifluorobutyl)benzene-1,4-diamine
CID 130187748
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264
N'-butyl-N'-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62649946
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
3-[4-methyl-N-(4,4,4-trifluorobutyl)anilino]propanoic acid
CID 115514606
1-N-butyl-4-N-[4-[4-(butylamino)-N-[4-(dibutylamino)phenyl]anilino]phenyl]benzene-1,4-diamine
CID 139438578
4-fluoro-N,N-dioctylaniline
CID 91747748
4-[nonyl(pentyl)amino]phenol
CID 174874757

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine?
The IUPAC name of 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine (CID 58480980) is 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine?
The canonical SMILES for 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine is CCCCN(CCCC)c1ccc(N(c2ccc(N(CCCC)CCCC(F)(F)F)cc2)c2ccc(N(CCCC)CCCC(F)(F)F)cc2)cc1.
What is the InChIKey of 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine?
The InChIKey is CGCMTPKFBOQPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60F6N4/c1-5-9-29-49(30-10-6-2)35-15-21-38(22-16-35)52(39-23-17-36(18-24-39)50(31-11-7-3)33-13-27-41(43,44)45)40-25-19-37(20-26-40)51(32-12-8-4)34-14-28-42(46,47)48/h15-26H,5-14,27-34H2,1-4H3.
What are the key properties of 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine?
1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine has a molecular weight of 734.96 g/mol, XLogP of 13.46, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dibutyl-4-N,4-N-bis[4-[butyl(4,4,4-trifluorobutyl)amino]phenyl]benzene-1,4-diamine is sourced from PubChem (CID 58480980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).