N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline

C14H19Cl2F2N — CID 154708781

IUPACN,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline
SMILESFC(F)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2F2N/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)18/h4-7,14H,1-3,8-11H2
InChIKeyGPSTZMKSMKPOSG-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.56
Rot. Bonds9

About N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline

N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline (PubChem CID 154708781) has the molecular formula C14H19Cl2F2N and a molecular weight of 310.22 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline
PubChem CID154708781
Molecular FormulaC14H19Cl2F2N
Molecular Weight310.22 g/mol
Exact Mass309.09
IUPAC NameN,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline
SMILESFC(F)CCCc1ccc(N(CCCl)CCCl)cc1
InChIInChI=1S/C14H19Cl2F2N/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)18/h4-7,14H,1-3,8-11H2
InChIKeyGPSTZMKSMKPOSG-UHFFFAOYSA-N
XLogP4.56
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline?
The IUPAC name of N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline (CID 154708781) is N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline is FC(F)CCCc1ccc(N(CCCl)CCCl)cc1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline?
The InChIKey is GPSTZMKSMKPOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2F2N/c15-8-10-19(11-9-16)13-6-4-12(5-7-13)2-1-3-14(17)18/h4-7,14H,1-3,8-11H2.
What are the key properties of N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline?
N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline has a molecular weight of 310.22 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-(4,4-difluorobutyl)aniline is sourced from PubChem (CID 154708781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).